diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 997c796..2c34132 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -47,8 +47,11 @@ jobs: - name: Install library run: python -m pip install --no-deps . + - name: Check directory + run: ls + - name: Run tests - run: pytest + run: python -m pytest - name: Test building the doc run: mkdocs build diff --git a/README.md b/README.md index 267a83a..cd3f517 100644 --- a/README.md +++ b/README.md @@ -90,3 +90,8 @@ We also provide support for the following publicly available QM Noncovalent Inte | [Splinter](https://www.nature.com/articles/s41597-023-02443-1) | | [X40](https://pubs.acs.org/doi/10.1021/ct300647k) | | [L7](https://pubs.acs.org/doi/10.1021/ct400036b) | + +# How to cite +All data presented in the OpenQDC are already published in scientific journals, full reference to the respective paper is attached to each dataset class. When citing data obtained from OpenQDC, you should cite both the original paper(s) the data come from and our paper on OpenQDC itself. The reference is: + +ADD REF HERE LATER diff --git a/docs/API/isolated_atom_energies.md b/docs/API/isolated_atom_energies.md deleted file mode 100644 index 966b6a8..0000000 --- a/docs/API/isolated_atom_energies.md +++ /dev/null @@ -1,5 +0,0 @@ -# Isolated atoms energy - -This page contains the isolated atom energies. - -::: openqdc.utils.atomization_energies diff --git a/docs/API/methods.md b/docs/API/methods.md new file mode 100644 index 0000000..7814334 --- /dev/null +++ b/docs/API/methods.md @@ -0,0 +1,3 @@ +# QM Methods + +::: openqdc.methods diff --git a/docs/tutorials/usage.ipynb b/docs/tutorials/usage.ipynb index 49f957c..9b54d37 100644 --- a/docs/tutorials/usage.ipynb +++ b/docs/tutorials/usage.ipynb @@ -657,7 +657,7 @@ "\n", "$U(A_1, A_2, ...) = \\sum_{i_1}^N e_0(A_i) + e(A_1, A_2, ...)$\n", "\n", - "The isolated atoms energies are automatically used inside the datasets for the correct level of theory, but you can also use them directly by accessing the IsolatedAtomEnergyFactor class." + "The isolated atoms energies are automatically associated with the correct level of theory, and you can get access as follow" ] }, { @@ -715,10 +715,11 @@ } ], "source": [ - "from openqdc.utils.atomization_energies import IsolatedAtomEnergyFactory\n", + "from openqdc.methods import QmMethod\n", "\n", - "# Get the hasmap of isolated atom energies for the b3lyp/6-31g* method\n", - "IsolatedAtomEnergyFactory.get(\"b3lyp/6-31g*\")" + "# Get the b3lyp/6-31g* method\n", + "method = QmMethod.B3LYP_6_31G_D\n", + "method.atom_energies_dict" ] }, { @@ -745,7 +746,7 @@ ], "source": [ "# Get the matrix of atomization energies for the b3lyp/6-31g* method\n", - "IsolatedAtomEnergyFactory.get_matrix(\"b3lyp/6-31g*\")" + "method.atom_energies_matrix" ] }, { diff --git a/openqdc/cli.py b/openqdc/cli.py index cb61fc5..5271712 100644 --- a/openqdc/cli.py +++ b/openqdc/cli.py @@ -20,10 +20,11 @@ def exist_dataset(dataset): def format_entry(empty_dataset): - if len(empty_dataset.__energy_methods__) > 10: - entry = ",".join(empty_dataset.__energy_methods__[:10]) + "..." + energy_methods = [str(x) for x in empty_dataset.__energy_methods__] + if len(energy_methods) > 10: + entry = ",".join(energy_methods[:10]) + "..." else: - entry = ",".join(empty_dataset.__energy_methods__[:10]) + entry = ",".join(energy_methods[:10]) return entry diff --git a/openqdc/datasets/base.py b/openqdc/datasets/base.py index cb19817..7d49131 100644 --- a/openqdc/datasets/base.py +++ b/openqdc/datasets/base.py @@ -15,11 +15,9 @@ from sklearn.utils import Bunch from tqdm import tqdm -from openqdc.utils.atomization_energies import ( - IsolatedAtomEnergyFactory, - chemical_symbols, -) from openqdc.utils.constants import ( + ATOM_SYMBOLS, + MAX_CHARGE, NB_ATOMIC_FEATURES, NOT_DEFINED, POSSIBLE_NORMALIZATION, @@ -135,7 +133,7 @@ def __force_methods__(self): @property def energy_methods(self): - return self.__energy_methods__ + return [str(i) for i in self.__energy_methods__] @property def force_methods(self): @@ -205,7 +203,7 @@ def _set_linear_e0s(self): def _precompute_E(self): splits_idx = self.data["position_idx_range"][:, 1] s = np.array(self.data["atomic_inputs"][:, :2], dtype=int) - s[:, 1] += IsolatedAtomEnergyFactory.max_charge + s[:, 1] += MAX_CHARGE matrixs = [matrix[s[:, 0], s[:, 1]] for matrix in self.__isolated_atom_energies__] REGRESSOR_SUCCESS = False try: @@ -279,7 +277,7 @@ def numbers(self): @property def chemical_species(self): - return np.array(chemical_symbols)[self.numbers] + return np.array(ATOM_SYMBOLS)[self.numbers] @property def energy_unit(self): @@ -347,7 +345,7 @@ def _set_new_e0s_unit(self, en): @property def force_mask(self): if len(self.__class__.__force_mask__) == 0: - self.__class__.__force_mask__ = [False] * len(self.energy_methods) + self.__class__.__force_mask__ = [False] * len(self.__energy_methods__) return self.__class__.__force_mask__ def _set_units(self, en, ds): @@ -364,11 +362,11 @@ def _set_units(self, en, ds): self.__class__.__fn_forces__ = get_conversion(old_en + "/" + old_ds, self.__forces_unit__) def _set_isolated_atom_energies(self): - if self.energy_methods is None: + if self.__energy_methods__ is None: logger.error("No energy methods defined for this dataset.") f = get_conversion("hartree", self.__energy_unit__) self.__isolated_atom_energies__ = f( - np.array([IsolatedAtomEnergyFactory.get_matrix(energy_method) for energy_method in self.energy_methods]) + np.array([en_method.atom_energies_matrix for en_method in self.__energy_methods__]) ) def convert_energy(self, x): @@ -703,7 +701,7 @@ def __smiles_converter__(self, x): return x def __getitem__(self, idx: int): - shift = IsolatedAtomEnergyFactory.max_charge + shift = MAX_CHARGE p_start, p_end = self.data["position_idx_range"][idx] input = self.data["atomic_inputs"][p_start:p_end] z, c, positions, energies = ( diff --git a/openqdc/datasets/interaction/L7.py b/openqdc/datasets/interaction/L7.py index 987df39..fa16509 100644 --- a/openqdc/datasets/interaction/L7.py +++ b/openqdc/datasets/interaction/L7.py @@ -6,7 +6,8 @@ from loguru import logger from openqdc.datasets.interaction.base import BaseInteractionDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE class DataItemYAMLObj: @@ -66,16 +67,18 @@ class L7(BaseInteractionDataset): __distance_unit__ = "ang" __forces_unit__ = "hartree/ang" __energy_methods__ = [ - "CSD(T) | QCISD(T)", - "DLPNO-CCSD(T)", - "MP2/CBS", - "MP2C/CBS", - "fixed", - "DLPNO-CCSD(T0)", - "LNO-CCSD(T)", - "FN-DMC", + InteractionMethod.QCISDT_CBS, # "QCISD(T)/CBS", + InteractionMethod.DLPNO_CCSDT, # "DLPNO-CCSD(T)", + InteractionMethod.MP2_CBS, # "MP2/CBS", + InteractionMethod.MP2C_CBS, # "MP2C/CBS", + InteractionMethod.FIXED, # "fixed", TODO: we should remove this level of theory because unless we have a pro + InteractionMethod.DLPNO_CCSDT0, # "DLPNO-CCSD(T0)", + InteractionMethod.LNO_CCSDT, # "LNO-CCSD(T)", + InteractionMethod.FN_DMC, # "FN-DMC", ] + __energy_type__ = [InterEnergyType.TOTAL] * 8 + energy_target_names = [] def read_raw_entries(self) -> List[Dict]: @@ -102,7 +105,7 @@ def read_raw_entries(self) -> List[Dict]: energies = np.array([energies], dtype=np.float32) pos = np.array(lines[1:])[:, 1:].astype(np.float32) elems = np.array(lines[1:])[:, 0] - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elems]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elems]), axis=1) natoms0 = n_atoms_first[0] natoms1 = n_atoms[0] - natoms0 charges = np.expand_dims(np.array([charge0] * natoms0 + [charge1] * natoms1), axis=1) diff --git a/openqdc/datasets/interaction/X40.py b/openqdc/datasets/interaction/X40.py index 08f4037..98a9d67 100644 --- a/openqdc/datasets/interaction/X40.py +++ b/openqdc/datasets/interaction/X40.py @@ -7,7 +7,8 @@ from openqdc.datasets.interaction.base import BaseInteractionDataset from openqdc.datasets.interaction.L7 import get_loader -from openqdc.utils.molecule import atom_table +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE class X40(BaseInteractionDataset): @@ -29,12 +30,15 @@ class X40(BaseInteractionDataset): __distance_unit__ = "ang" __forces_unit__ = "hartree/ang" __energy_methods__ = [ - "CCSD(T)/CBS", - "MP2/CBS", - "dCCSD(T)/haDZ", - "dCCSD(T)/haTZ", - "MP2.5/CBS(aDZ)", + InteractionMethod.CCSD_T_CBS, # "CCSD(T)/CBS", + InteractionMethod.MP2_CBS, # "MP2/CBS", + InteractionMethod.DCCSDT_HA_DZ, # "dCCSD(T)/haDZ", + InteractionMethod.DCCSDT_HA_TZ, # "dCCSD(T)/haTZ", + InteractionMethod.MP2_5_CBS_ADZ, # "MP2.5/CBS(aDZ)", ] + __energy_type__ = [ + InterEnergyType.TOTAL, + ] * 5 energy_target_names = [] @@ -62,7 +66,7 @@ def read_raw_entries(self) -> List[Dict]: energies = np.array([energies], dtype=np.float32) pos = np.array(lines[1:])[:, 1:].astype(np.float32) elems = np.array(lines[1:])[:, 0] - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elems]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elems]), axis=1) natoms0 = n_atoms_first[0] natoms1 = n_atoms[0] - natoms0 charges = np.expand_dims(np.array([charge0] * natoms0 + [charge1] * natoms1), axis=1) diff --git a/openqdc/datasets/interaction/base.py b/openqdc/datasets/interaction/base.py index 6ffe524..ec1902f 100644 --- a/openqdc/datasets/interaction/base.py +++ b/openqdc/datasets/interaction/base.py @@ -9,25 +9,12 @@ from sklearn.utils import Bunch from openqdc.datasets.base import BaseDataset -from openqdc.utils.atomization_energies import IsolatedAtomEnergyFactory -from openqdc.utils.constants import NB_ATOMIC_FEATURES +from openqdc.utils.constants import MAX_CHARGE, NB_ATOMIC_FEATURES from openqdc.utils.io import pull_locally, push_remote, to_atoms class BaseInteractionDataset(BaseDataset): - def __init__( - self, - energy_unit: Optional[str] = None, - distance_unit: Optional[str] = None, - overwrite_local_cache: bool = False, - cache_dir: Optional[str] = None, - ) -> None: - super().__init__( - energy_unit=energy_unit, - distance_unit=distance_unit, - overwrite_local_cache=overwrite_local_cache, - cache_dir=cache_dir, - ) + __energy_type__ = [] def collate_list(self, list_entries: List[Dict]): # concatenate entries @@ -63,7 +50,7 @@ def data_types(self): } def __getitem__(self, idx: int): - shift = IsolatedAtomEnergyFactory.max_charge + shift = MAX_CHARGE p_start, p_end = self.data["position_idx_range"][idx] input = self.data["atomic_inputs"][p_start:p_end] z, c, positions, energies = ( diff --git a/openqdc/datasets/interaction/des370k.py b/openqdc/datasets/interaction/des370k.py index 75198fd..9657a6e 100644 --- a/openqdc/datasets/interaction/des370k.py +++ b/openqdc/datasets/interaction/des370k.py @@ -7,8 +7,10 @@ from tqdm import tqdm from openqdc.datasets.interaction.base import BaseInteractionDataset +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE from openqdc.utils.io import get_local_cache -from openqdc.utils.molecule import atom_table, molecule_groups +from openqdc.utils.molecule import molecule_groups class DES370K(BaseInteractionDataset): @@ -27,23 +29,43 @@ class DES370K(BaseInteractionDataset): __distance_unit__ = "ang" __forces_unit__ = "hartree/ang" __energy_methods__ = [ - "mp2/cc-pvdz", - "mp2/cc-pvqz", - "mp2/cc-pvtz", - "mp2/cbs", - "ccsd(t)/cc-pvdz", - "ccsd(t)/cbs", # cbs - "ccsd(t)/nn", # nn - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz_es", - "sapt0/aug-cc-pwcvxz_ex", - "sapt0/aug-cc-pwcvxz_exs2", - "sapt0/aug-cc-pwcvxz_ind", - "sapt0/aug-cc-pwcvxz_exind", - "sapt0/aug-cc-pwcvxz_disp", - "sapt0/aug-cc-pwcvxz_exdisp_os", - "sapt0/aug-cc-pwcvxz_exdisp_ss", - "sapt0/aug-cc-pwcvxz_delta_HF", + InteractionMethod.MP2_CC_PVDZ, + InteractionMethod.MP2_CC_PVQZ, + InteractionMethod.MP2_CC_PVTZ, + InteractionMethod.MP2_CBS, + InteractionMethod.CCSD_T_CC_PVDZ, + InteractionMethod.CCSD_T_CBS, + InteractionMethod.CCSD_T_NN, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + ] + + __energy_type__ = [ + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.EX_S2, + InterEnergyType.IND, + InterEnergyType.EX_IND, + InterEnergyType.DISP, + InterEnergyType.EX_DISP_OS, + InterEnergyType.EX_DISP_SS, + InterEnergyType.DELTA_HF, ] energy_target_names = [ @@ -87,7 +109,7 @@ def _read_raw_entries(cls) -> List[Dict]: elements = row["elements"].split() - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elements]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elements]), axis=1) charges = np.expand_dims(np.array([charge0] * natoms0 + [charge1] * natoms1), axis=1) diff --git a/openqdc/datasets/interaction/des5m.py b/openqdc/datasets/interaction/des5m.py index 46d9ba1..b0f1385 100644 --- a/openqdc/datasets/interaction/des5m.py +++ b/openqdc/datasets/interaction/des5m.py @@ -1,6 +1,7 @@ from typing import Dict, List from openqdc.datasets.interaction.des370k import DES370K +from openqdc.methods import InteractionMethod, InterEnergyType class DES5M(DES370K): @@ -16,20 +17,37 @@ class DES5M(DES370K): __name__ = "des5m_interaction" __energy_methods__ = [ - "mp2/cc-pvqz", - "mp2/cc-pvtz", - "mp2/cbs", - "ccsd(t)/nn", # nn - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz_es", - "sapt0/aug-cc-pwcvxz_ex", - "sapt0/aug-cc-pwcvxz_exs2", - "sapt0/aug-cc-pwcvxz_ind", - "sapt0/aug-cc-pwcvxz_exind", - "sapt0/aug-cc-pwcvxz_disp", - "sapt0/aug-cc-pwcvxz_exdisp_os", - "sapt0/aug-cc-pwcvxz_exdisp_ss", - "sapt0/aug-cc-pwcvxz_delta_HF", + InteractionMethod.MP2_CC_PVQZ, + InteractionMethod.MP2_CC_PVTZ, + InteractionMethod.MP2_CBS, + InteractionMethod.CCSD_T_NN, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + ] + + __energy_type__ = [ + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.EX_S2, + InterEnergyType.IND, + InterEnergyType.EX_IND, + InterEnergyType.DISP, + InterEnergyType.EX_DISP_OS, + InterEnergyType.EX_DISP_SS, + InterEnergyType.DELTA_HF, ] energy_target_names = [ diff --git a/openqdc/datasets/interaction/dess66.py b/openqdc/datasets/interaction/dess66.py index ae3ce81..5be848f 100644 --- a/openqdc/datasets/interaction/dess66.py +++ b/openqdc/datasets/interaction/dess66.py @@ -7,7 +7,8 @@ from tqdm import tqdm from openqdc.datasets.interaction.base import BaseInteractionDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE class DESS66(BaseInteractionDataset): @@ -31,23 +32,43 @@ class DESS66(BaseInteractionDataset): __distance_unit__ = "ang" __forces_unit__ = "hartree/ang" __energy_methods__ = [ - "mp2/cc-pvdz", - "mp2/cc-pvqz", - "mp2/cc-pvtz", - "mp2/cbs", - "ccsd(t)/cc-pvdz", - "ccsd(t)/cbs", # cbs - "ccsd(t)/nn", # nn - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz_es", - "sapt0/aug-cc-pwcvxz_ex", - "sapt0/aug-cc-pwcvxz_exs2", - "sapt0/aug-cc-pwcvxz_ind", - "sapt0/aug-cc-pwcvxz_exind", - "sapt0/aug-cc-pwcvxz_disp", - "sapt0/aug-cc-pwcvxz_exdisp_os", - "sapt0/aug-cc-pwcvxz_exdisp_ss", - "sapt0/aug-cc-pwcvxz_delta_HF", + InteractionMethod.MP2_CC_PVDZ, + InteractionMethod.MP2_CC_PVQZ, + InteractionMethod.MP2_CC_PVTZ, + InteractionMethod.MP2_CBS, + InteractionMethod.CCSD_T_CC_PVDZ, + InteractionMethod.CCSD_T_CBS, + InteractionMethod.CCSD_T_NN, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + ] + + __energy_type__ = [ + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.EX_S2, + InterEnergyType.IND, + InterEnergyType.EX_IND, + InterEnergyType.DISP, + InterEnergyType.EX_DISP_OS, + InterEnergyType.EX_DISP_SS, + InterEnergyType.DELTA_HF, ] energy_target_names = [ @@ -83,7 +104,7 @@ def read_raw_entries(self) -> List[Dict]: elements = row["elements"].split() - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elements]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elements]), axis=1) charges = np.expand_dims(np.array([charge0] * natoms0 + [charge1] * natoms1), axis=1) diff --git a/openqdc/datasets/interaction/dess66x8.py b/openqdc/datasets/interaction/dess66x8.py index 2e97221..45788f9 100644 --- a/openqdc/datasets/interaction/dess66x8.py +++ b/openqdc/datasets/interaction/dess66x8.py @@ -7,7 +7,8 @@ from tqdm import tqdm from openqdc.datasets.interaction.base import BaseInteractionDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE class DESS66x8(BaseInteractionDataset): @@ -32,23 +33,43 @@ class DESS66x8(BaseInteractionDataset): __distance_unit__ = "ang" __forces_unit__ = "hartree/ang" __energy_methods__ = [ - "mp2/cc-pvdz", - "mp2/cc-pvqz", - "mp2/cc-pvtz", - "mp2/cbs", - "ccsd(t)/cc-pvdz", - "ccsd(t)/cbs", # cbs - "ccsd(t)/nn", # nn - "sapt0/aug-cc-pwcvxz", - "sapt0/aug-cc-pwcvxz_es", - "sapt0/aug-cc-pwcvxz_ex", - "sapt0/aug-cc-pwcvxz_exs2", - "sapt0/aug-cc-pwcvxz_ind", - "sapt0/aug-cc-pwcvxz_exind", - "sapt0/aug-cc-pwcvxz_disp", - "sapt0/aug-cc-pwcvxz_exdisp_os", - "sapt0/aug-cc-pwcvxz_exdisp_ss", - "sapt0/aug-cc-pwcvxz_delta_HF", + InteractionMethod.MP2_CC_PVDZ, + InteractionMethod.MP2_CC_PVQZ, + InteractionMethod.MP2_CC_PVTZ, + InteractionMethod.MP2_CBS, + InteractionMethod.CCSD_T_CC_PVDZ, + InteractionMethod.CCSD_T_CBS, + InteractionMethod.CCSD_T_NN, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + InteractionMethod.SAPT0_AUG_CC_PWCVXZ, + ] + + __energy_type__ = [ + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.EX_S2, + InterEnergyType.IND, + InterEnergyType.EX_IND, + InterEnergyType.DISP, + InterEnergyType.EX_DISP_OS, + InterEnergyType.EX_DISP_SS, + InterEnergyType.DELTA_HF, ] energy_target_names = [ @@ -84,7 +105,7 @@ def read_raw_entries(self) -> List[Dict]: elements = row["elements"].split() - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elements]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elements]), axis=1) charges = np.expand_dims(np.array([charge0] * natoms0 + [charge1] * natoms1), axis=1) diff --git a/openqdc/datasets/interaction/metcalf.py b/openqdc/datasets/interaction/metcalf.py index 041964a..442c5ca 100644 --- a/openqdc/datasets/interaction/metcalf.py +++ b/openqdc/datasets/interaction/metcalf.py @@ -4,7 +4,8 @@ import numpy as np from openqdc.datasets.interaction.base import BaseInteractionDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE class Metcalf(BaseInteractionDataset): @@ -30,11 +31,18 @@ class Metcalf(BaseInteractionDataset): __distance_unit__ = "ang" __forces_unit__ = None __energy_methods__ = [ - "SAPT0/jun-cc-pVDZ", - "SAPT0/jun-cc-pVDZ_es", - "SAPT0/jun-cc-pVDZ_ex", - "SAPT0/jun-cc-pVDZ_ind", - "SAPT0/jun-cc-pVDZ_disp", + InteractionMethod.SAPT0_JUN_CC_PVDZ, + InteractionMethod.SAPT0_JUN_CC_PVDZ, + InteractionMethod.SAPT0_JUN_CC_PVDZ, + InteractionMethod.SAPT0_JUN_CC_PVDZ, + InteractionMethod.SAPT0_JUN_CC_PVDZ, + ] + __energy_type__ = [ + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.IND, + InterEnergyType.DISP, ] energy_target_names = [ "total energy", @@ -62,7 +70,7 @@ def read_raw_entries(self) -> List[Dict]: elem_xyz = np.array([x.split() for x in lines[2:]]) elements = elem_xyz[:, 0] xyz = elem_xyz[:, 1:].astype(np.float32) - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elements]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elements]), axis=1) charges = np.expand_dims(np.array([0] * num_atoms[0]), axis=1) atomic_inputs = np.concatenate((atomic_nums, charges, xyz), axis=-1, dtype=np.float32) diff --git a/openqdc/datasets/interaction/splinter.py b/openqdc/datasets/interaction/splinter.py index fd7f08f..a57275d 100644 --- a/openqdc/datasets/interaction/splinter.py +++ b/openqdc/datasets/interaction/splinter.py @@ -6,7 +6,8 @@ from tqdm import tqdm from openqdc.datasets.interaction.base import BaseInteractionDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import InteractionMethod, InterEnergyType +from openqdc.utils.constants import ATOM_TABLE class Splinter(BaseInteractionDataset): @@ -22,28 +23,70 @@ class Splinter(BaseInteractionDataset): __name__ = "splinter" __energy_methods__ = [ - "sapt0/jun-cc-pV(D+d)Z_unscaled", - "sapt0/jun-cc-pV(D+d)Z_es_unscaled", - "sapt0/jun-cc-pV(D+d)Z_ex_unscaled", - "sapt0/jun-cc-pV(D+d)Z_ind_unscaled", - "sapt0/jun-cc-pV(D+d)Z_disp_unscaled", - "sapt0/jun-cc-pV(D+d)Z_scaled", - "sapt0/jun-cc-pV(D+d)Z_es_scaled", - "sapt0/jun-cc-pV(D+d)Z_ex_scaled", - "sapt0/jun-cc-pV(D+d)Z_ind_scaled", - "sapt0/jun-cc-pV(D+d)Z_disp_scaled", - "sapt0/aug-cc-pV(D+d)Z_unscaled", - "sapt0/aug-cc-pV(D+d)Z_es_unscaled", - "sapt0/aug-cc-pV(D+d)Z_ex_unscaled", - "sapt0/aug-cc-pV(D+d)Z_ind_unscaled", - "sapt0/aug-cc-pV(D+d)Z_disp_unscaled", - "sapt0/aug-cc-pV(D+d)Z_scaled", - "sapt0/aug-cc-pV(D+d)Z_es_scaled", - "sapt0/aug-cc-pV(D+d)Z_ex_scaled", - "sapt0/aug-cc-pV(D+d)Z_ind_scaled", - "sapt0/aug-cc-pV(D+d)Z_disp_scaled", + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_JUN_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + InteractionMethod.SAPT0_AUG_CC_PVDDZ, + # "sapt0/jun-cc-pV(D+d)Z_unscaled", #TODO: we need to pick the unscaled version only here + # "sapt0/jun-cc-pV(D+d)Z_es_unscaled", + # "sapt0/jun-cc-pV(D+d)Z_ex_unscaled", + # "sapt0/jun-cc-pV(D+d)Z_ind_unscaled", + # "sapt0/jun-cc-pV(D+d)Z_disp_unscaled", + # "sapt0/jun-cc-pV(D+d)Z_scaled", + # "sapt0/jun-cc-pV(D+d)Z_es_scaled", + # "sapt0/jun-cc-pV(D+d)Z_ex_scaled", + # "sapt0/jun-cc-pV(D+d)Z_ind_scaled", + # "sapt0/jun-cc-pV(D+d)Z_disp_scaled", + # "sapt0/aug-cc-pV(D+d)Z_unscaled", + # "sapt0/aug-cc-pV(D+d)Z_es_unscaled", + # "sapt0/aug-cc-pV(D+d)Z_ex_unscaled", + # "sapt0/aug-cc-pV(D+d)Z_ind_unscaled", + # "sapt0/aug-cc-pV(D+d)Z_disp_unscaled", + # "sapt0/aug-cc-pV(D+d)Z_scaled", + # "sapt0/aug-cc-pV(D+d)Z_es_scaled", + # "sapt0/aug-cc-pV(D+d)Z_ex_scaled", + # "sapt0/aug-cc-pV(D+d)Z_ind_scaled", + # "sapt0/aug-cc-pV(D+d)Z_disp_scaled", ] + __energy_type__ = [ + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.IND, + InterEnergyType.DISP, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.IND, + InterEnergyType.DISP, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.IND, + InterEnergyType.DISP, + InterEnergyType.TOTAL, + InterEnergyType.ES, + InterEnergyType.EX, + InterEnergyType.IND, + InterEnergyType.DISP, + ] energy_target_names = [] def read_raw_entries(self) -> List[Dict]: @@ -94,7 +137,7 @@ def read_raw_entries(self) -> List[Dict]: lines = list(map(lambda x: x.split(), lines[2:])) pos = np.array(lines)[:, 1:].astype(np.float32) elems = np.array(lines)[:, 0] - atomic_nums = np.expand_dims(np.array([atom_table.GetAtomicNumber(x) for x in elems]), axis=1) + atomic_nums = np.expand_dims(np.array([ATOM_TABLE.GetAtomicNumber(x) for x in elems]), axis=1) natoms0 = n_atoms_first[0] natoms1 = n_atoms[0] - natoms0 charges = np.expand_dims(np.array([charge0] * natoms0 + [charge1] * natoms1), axis=1) diff --git a/openqdc/datasets/io.py b/openqdc/datasets/io.py index db4f3d3..c3bc064 100644 --- a/openqdc/datasets/io.py +++ b/openqdc/datasets/io.py @@ -6,6 +6,7 @@ from ase.atoms import Atoms from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod, QmMethod def try_retrieve(obj, callable, default=None): @@ -23,7 +24,7 @@ def __init__( dataset_name: Optional[str] = None, energy_unit: Optional[str] = "hartree", distance_unit: Optional[str] = "ang", - level_of_theory: Optional[str] = None, + level_of_theory: Optional[QmMethod] = None, regressor_kwargs={ "solver_type": "linear", "sub_sample": None, @@ -42,7 +43,7 @@ def __init__( self.__name__ = self.__class__.__name__ if dataset_name is None else dataset_name self.__energy_unit__ = energy_unit self.__distance_unit__ = distance_unit - self.__energy_methods__ = [level_of_theory if level_of_theory else "default"] + self.__energy_methods__ = [PotentialMethod.NONE if not level_of_theory else level_of_theory] self.regressor_kwargs = regressor_kwargs self._read_and_preprocess() self._post_init(True, energy_unit, distance_unit) diff --git a/openqdc/datasets/potential/ani.py b/openqdc/datasets/potential/ani.py index cd6c897..92738c8 100644 --- a/openqdc/datasets/potential/ani.py +++ b/openqdc/datasets/potential/ani.py @@ -2,6 +2,7 @@ from os.path import join as p_join from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import read_qc_archive_h5 from openqdc.utils.io import get_local_cache @@ -26,7 +27,7 @@ class ANI1(BaseDataset): __name__ = "ani1" __energy_methods__ = [ - "wb97x/6-31g(d)", + PotentialMethod.WB97X_6_31G_D, # "wb97x/6-31g(d)" ] energy_target_names = [ diff --git a/openqdc/datasets/potential/comp6.py b/openqdc/datasets/potential/comp6.py index 0054b28..156ab6c 100644 --- a/openqdc/datasets/potential/comp6.py +++ b/openqdc/datasets/potential/comp6.py @@ -1,6 +1,7 @@ from os.path import join as p_join from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import read_qc_archive_h5 @@ -29,15 +30,13 @@ class COMP6(BaseDataset): __forces_unit__ = "kcal/mol/bohr" __energy_methods__ = [ - "wb97x/6-31g*", - "b3lyp-d3mbj/def2-tzvp", - "b3lyp/def2-tzvp", - "hf/def2-tzvp", - "pbe-d3bj/def2-tzvp", - "pbe/def2-tzvp", - "svwn/def2-tzvp", - # "wb97m-d3bj/def2-tzvp", - # "wb97m/def2-tzvp", + PotentialMethod.WB97X_6_31G_D, # "wb97x/6-31g*", + PotentialMethod.B3LYP_D3_BJ_DEF2_TZVP, # "b3lyp-d3(bj)/def2-tzvp", + PotentialMethod.B3LYP_DEF2_TZVP, # "b3lyp/def2-tzvp", + PotentialMethod.HF_DEF2_TZVP, # "hf/def2-tzvp", + PotentialMethod.PBE_D3_BJ_DEF2_TZVP, # "pbe-d3(bj)/def2-tzvp", + PotentialMethod.PBE_DEF2_TZVP, # "pbe/def2-tzvp", + PotentialMethod.SVWN_DEF2_TZVP, # "svwn/def2-tzvp", ] energy_target_names = [ @@ -48,8 +47,6 @@ class COMP6(BaseDataset): "PBE-D3M(BJ):def2-tzvp", "PBE:def2-tzvp", "SVWN:def2-tzvp", - # "WB97M-D3(BJ):def2-tzvp", - # "WB97M:def2-tzvp", ] __force_mask__ = [True, False, False, False, False, False, False] diff --git a/openqdc/datasets/potential/dummy.py b/openqdc/datasets/potential/dummy.py index 48ed3b2..95ca3ec 100644 --- a/openqdc/datasets/potential/dummy.py +++ b/openqdc/datasets/potential/dummy.py @@ -1,6 +1,7 @@ import numpy as np from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.constants import NOT_DEFINED @@ -10,7 +11,7 @@ class Dummy(BaseDataset): """ __name__ = "dummy" - __energy_methods__ = ["I_solved_the_schrodinger_equation_by_hand", "PM6"] + __energy_methods__ = [PotentialMethod.SVWN_DEF2_TZVP, PotentialMethod.PM6] __force_mask__ = [False, True] __energy_unit__ = "kcal/mol" __distance_unit__ = "ang" diff --git a/openqdc/datasets/potential/gdml.py b/openqdc/datasets/potential/gdml.py index 879c75b..3fbb33d 100644 --- a/openqdc/datasets/potential/gdml.py +++ b/openqdc/datasets/potential/gdml.py @@ -1,6 +1,7 @@ from os.path import join as p_join from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import read_qc_archive_h5 @@ -31,11 +32,11 @@ class GDML(BaseDataset): __name__ = "gdml" __energy_methods__ = [ - "ccsd/cc-pvdz", - "ccsd(t)/cc-pvdz", - # "pbe/mbd", # MD22 - # "pbe+mbd/tight", #MD22 - "pbe/vdw-ts", # MD17 + PotentialMethod.CCSD_CC_PVDZ, # "ccsd/cc-pvdz", + PotentialMethod.CCSD_T_CC_PVDZ, # "ccsd(t)/cc-pvdz", + # TODO: verify if basis set vdw-ts == def2-tzvp and + # it is the same in ISO17 and revmd17 + PotentialMethod.PBE_DEF2_TZVP, # "pbe/def2-tzvp", # MD17 ] energy_target_names = [ diff --git a/openqdc/datasets/potential/geom.py b/openqdc/datasets/potential/geom.py index c016a9f..b1d610e 100644 --- a/openqdc/datasets/potential/geom.py +++ b/openqdc/datasets/potential/geom.py @@ -5,6 +5,7 @@ import numpy as np from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import load_json, load_pkl from openqdc.utils.molecule import get_atomic_number_and_charge @@ -76,7 +77,7 @@ class GEOM(BaseDataset): """ __name__ = "geom" - __energy_methods__ = ["gfn2_xtb"] + __energy_methods__ = [PotentialMethod.GFN2_XTB] __energy_unit__ = "hartree" __distance_unit__ = "ang" diff --git a/openqdc/datasets/potential/iso_17.py b/openqdc/datasets/potential/iso_17.py index 5e0904b..7cb67e8 100644 --- a/openqdc/datasets/potential/iso_17.py +++ b/openqdc/datasets/potential/iso_17.py @@ -1,6 +1,7 @@ from os.path import join as p_join from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import read_qc_archive_h5 @@ -25,7 +26,7 @@ class ISO17(BaseDataset): __name__ = "iso_17" __energy_methods__ = [ - "pbe/vdw-ts", + PotentialMethod.PBE_DEF2_TZVP, # "pbe/def2-tzvp", ] energy_target_names = [ diff --git a/openqdc/datasets/potential/molecule3d.py b/openqdc/datasets/potential/molecule3d.py index 418b8ec..57492b9 100644 --- a/openqdc/datasets/potential/molecule3d.py +++ b/openqdc/datasets/potential/molecule3d.py @@ -9,6 +9,7 @@ from tqdm import tqdm from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.molecule import get_atomic_number_and_charge @@ -82,7 +83,7 @@ class Molecule3D(BaseDataset): """ __name__ = "molecule3d" - __energy_methods__ = ["b3lyp/6-31g*"] + __energy_methods__ = [PotentialMethod.B3LYP_6_31G_D] # "b3lyp/6-31g*", # UNITS MOST LIKELY WRONG, MUST CHECK THEM MANUALLY __energy_unit__ = "ev" # CALCULATED __distance_unit__ = "ang" diff --git a/openqdc/datasets/potential/multixcqm9.py b/openqdc/datasets/potential/multixcqm9.py index aaec0db..c6e8b22 100644 --- a/openqdc/datasets/potential/multixcqm9.py +++ b/openqdc/datasets/potential/multixcqm9.py @@ -7,7 +7,8 @@ import pandas as pd from openqdc.datasets.base import BaseDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import PotentialMethod +from openqdc.utils.constants import ATOM_TABLE def read_xyz_and_get_content(fname): @@ -16,7 +17,7 @@ def read_xyz_and_get_content(fname): s = StringIO(content) d = np.loadtxt(s, skiprows=2, dtype="str") z, positions = d[:, 0], d[:, 1:].astype(np.float32) - z = np.array([atom_table.GetAtomicNumber(s) for s in z]) + z = np.array([ATOM_TABLE.GetAtomicNumber(s) for s in z]) xs = np.stack((z, np.zeros_like(z)), axis=-1) conf = dict( atomic_inputs=np.concatenate((xs, positions), axis=-1, dtype=np.float32), @@ -55,235 +56,235 @@ class MultixcQM9(BaseDataset): __name__ = "multixcqm9" __energy_methods__ = [ - "kcis-modified/dzp", - "kcis-original/dzp", - "pkzb/dzp", - "vs98/dzp", - "lda(vwn)/dzp", - "pw91/dzp", - "blyp/dzp", - "bp/dzp", - "pbe/dzp", - "rpbe/dzp", - "revpbe/dzp", - "olyp/dzp", - "ft97/dzp", - "blap3/dzp", - "hcth_93/dzp", - "hcth_120/dzp", - "hcth_147/dzp", - "hcth_407/dzp", - "bmtau1/dzp", - "bop/dzp", - "pkzbx-kciscor/dzp", - "vs98-x(xc)/dzp", - "vs98-x-only/dzp", - "becke00/dzp", - "becke00x(xc)/dzp", - "becke00-x-only/dzp", - "becke88x+br89c/dzp", - "olap3/dzp", - "tpss/dzp", - "mpbe/dzp", - "opbe/dzp", - "operdew/dzp", - "mpbekcis/dzp", - "mpw/dzp", - "tau-hcth/dzp", - "xlyp/dzp", - "kt1/dzp", - "kt2/dzp", - "m06-l/dzp", - "blyp-d/dzp", - "bp86-d/dzp", - "pbe-d/dzp", - "tpss-d/dzp", - "b97-d/dzp", - "revtpss/dzp", - "pbesol/dzp", - "rge2/dzp", - "ssb-d/dzp", - "mvs/dzp", - "mvsx/dzp", - "t-mgga/dzp", - "tpssh/dzp", - "b3lyp(vwn5)/dzp", - "o3lyp(vwn5)/dzp", - "kmlyp(vwn5)/dzp", - "pbe0/dzp", - "b3lyp*(vwn5)/dzp", - "bhandh/dzp", - "bhandhlyp/dzp", - "b97/dzp", - "b97-1/dzp", - "b97-2/dzp", - "mpbe0kcis/dzp", - "mpbe1kcis/dzp", - "b1lyp(vwn5)/dzp", - "b1pw91(vwn5)/dzp", - "mpw1pw/dzp", - "mpw1k/dzp", - "tau-hcth-hybrid/dzp", - "x3lyp(vwn5)/dzp", - "opbe0/dzp", - "m05/dzp", - "m05-2x/dzp", - "m06/dzp", - "m06-2x/dzp", - "b3lyp-d/dzp", - "kcis-modified/tzp", - "kcis-original/tzp", - "pkzb/tzp", - "vs98/tzp", - "lda(vwn)/tzp", - "pw91/tzp", - "blyp/tzp", - "bp/tzp", - "pbe/tzp", - "rpbe/tzp", - "revpbe/tzp", - "olyp/tzp", - "ft97/tzp", - "blap3/tzp", - "hcth_93/tzp", - "hcth_120/tzp", - "hcth_147/tzp", - "hcth_407/tzp", - "bmtau1/tzp", - "bop/tzp", - "pkzbx-kciscor/tzp", - "vs98-x(xc)/tzp", - "vs98-x-only/tzp", - "becke00/tzp", - "becke00x(xc)/tzp", - "becke00-x-only/tzp", - "becke88x+br89c/tzp", - "olap3/tzp", - "tpss/tzp", - "mpbe/tzp", - "opbe/tzp", - "operdew/tzp", - "mpbekcis/tzp", - "mpw/tzp", - "tau-hcth/tzp", - "xlyp/tzp", - "kt1/tzp", - "kt2/tzp", - "m06-l/tzp", - "blyp-d/tzp", - "bp86-d/tzp", - "pbe-d/tzp", - "tpss-d/tzp", - "b97-d/tzp", - "revtpss/tzp", - "pbesol/tzp", - "rge2/tzp", - "ssb-d/tzp", - "mvs/tzp", - "mvsx/tzp", - "t-mgga/tzp", - "tpssh/tzp", - "b3lyp(vwn5)/tzp", - "o3lyp(vwn5)/tzp", - "kmlyp(vwn5)/tzp", - "pbe0/tzp", - "b3lyp*(vwn5)/tzp", - "bhandh/tzp", - "bhandhlyp/tzp", - "b97/tzp", - "b97-1/tzp", - "b97-2/tzp", - "mpbe0kcis/tzp", - "mpbe1kcis/tzp", - "b1lyp(vwn5)/tzp", - "b1pw91(vwn5)/tzp", - "mpw1pw/tzp", - "mpw1k/tzp", - "tau-hcth-hybrid/tzp", - "x3lyp(vwn5)/tzp", - "opbe0/tzp", - "m05/tzp", - "m05-2x/tzp", - "m06/tzp", - "m06-2x/tzp", - "b3lyp-d/tzp", - "kcis-modified/sz", - "kcis-original/sz", - "pkzb/sz", - "vs98/sz", - "lda(vwn)/sz", - "pw91/sz", - "blyp/sz", - "bp/sz", - "pbe/sz", - "rpbe/sz", - "revpbe/sz", - "olyp/sz", - "ft97/sz", - "blap3/sz", - "hcth_93/sz", - "hcth_120/sz", - "hcth_147/sz", - "hcth_407/sz", - "bmtau1/sz", - "bop/sz", - "pkzbx-kciscor/sz", - "vs98-x(xc)/sz", - "vs98-x-only/sz", - "becke00/sz", - "becke00x(xc)/sz", - "becke00-x-only/sz", - "becke88x+br89c/sz", - "olap3/sz", - "tpss/sz", - "mpbe/sz", - "opbe/sz", - "operdew/sz", - "mpbekcis/sz", - "mpw/sz", - "tau-hcth/sz", - "xlyp/sz", - "kt1/sz", - "kt2/sz", - "m06-l/sz", - "blyp-d/sz", - "bp86-d/sz", - "pbe-d/sz", - "tpss-d/sz", - "b97-d/sz", - "revtpss/sz", - "pbesol/sz", - "rge2/sz", - "ssb-d/sz", - "mvs/sz", - "mvsx/sz", - "t-mgga/sz", - "tpssh/sz", - "b3lyp(vwn5)/sz", - "o3lyp(vwn5)/sz", - "kmlyp(vwn5)/sz", - "pbe0/sz", - "b3lyp*(vwn5)/sz", - "bhandh/sz", - "bhandhlyp/sz", - "b97/sz", - "b97-1/sz", - "b97-2/sz", - "mpbe0kcis/sz", - "mpbe1kcis/sz", - "b1lyp(vwn5)/sz", - "b1pw91(vwn5)/sz", - "mpw1pw/sz", - "mpw1k/sz", - "tau-hcth-hybrid/sz", - "x3lyp(vwn5)/sz", - "opbe0/sz", - "m05/sz", - "m05-2x/sz", - "m06/sz", - "m06-2x/sz", - "b3lyp-d/sz", - "gfn2_xtb", + PotentialMethod.KCIS_MODIFIED_DZP, + PotentialMethod.KCIS_ORIGINAL_DZP, + PotentialMethod.PKZB_DZP, + PotentialMethod.VS98_DZP, + PotentialMethod.LDA_VWN_DZP, + PotentialMethod.PW91_DZP, + PotentialMethod.BLYP_DZP, + PotentialMethod.BP_DZP, + PotentialMethod.PBE_DZP, + PotentialMethod.RPBE_DZP, + PotentialMethod.REVPBE_DZP, + PotentialMethod.OLYP_DZP, + PotentialMethod.FT97_DZP, + PotentialMethod.BLAP3_DZP, + PotentialMethod.HCTH_93_DZP, + PotentialMethod.HCTH_120_DZP, + PotentialMethod.HCTH_147_DZP, + PotentialMethod.HCTH_407_DZP, + PotentialMethod.BMTAU1_DZP, + PotentialMethod.BOP_DZP, + PotentialMethod.PKZBX_KCISCOR_DZP, + PotentialMethod.VS98_X_XC_DZP, + PotentialMethod.VS98_X_ONLY_DZP, + PotentialMethod.BECKE00_DZP, + PotentialMethod.BECKE00X_XC_DZP, + PotentialMethod.BECKE00_X_ONLY_DZP, + PotentialMethod.BECKE88X_BR89C_DZP, + PotentialMethod.OLAP3_DZP, + PotentialMethod.TPSS_DZP, + PotentialMethod.MPBE_DZP, + PotentialMethod.OPBE_DZP, + PotentialMethod.OPERDEW_DZP, + PotentialMethod.MPBEKCIS_DZP, + PotentialMethod.MPW_DZP, + PotentialMethod.TAU_HCTH_DZP, + PotentialMethod.XLYP_DZP, + PotentialMethod.KT1_DZP, + PotentialMethod.KT2_DZP, + PotentialMethod.M06_L_DZP, + PotentialMethod.BLYP_D_DZP, + PotentialMethod.BP86_D_DZP, + PotentialMethod.PBE_D_DZP, + PotentialMethod.TPSSD_DZP, + PotentialMethod.B97_D_DZP, + PotentialMethod.REVTPSS_DZP, + PotentialMethod.PBESOL_DZP, + PotentialMethod.RGE2_DZP, + PotentialMethod.SSB_D_DZP, + PotentialMethod.MVS_DZP, + PotentialMethod.MVSX_DZP, + PotentialMethod.TMGGA_DZP, + PotentialMethod.TPSSH_DZP, + PotentialMethod.B3LYP_VWN5_DZP, + PotentialMethod.O3LYP_VWN5_DZP, + PotentialMethod.KMLYP_VWN5_DZP, + PotentialMethod.PBE0_DZP, + PotentialMethod.B3LYP_S_VWN5_DZP, + PotentialMethod.BHANDH_DZP, + PotentialMethod.BHANDHLYP_DZP, + PotentialMethod.B97_DZP, + PotentialMethod.B97_1_DZP, + PotentialMethod.B97_2_DZP, + PotentialMethod.MPBE0KCIS_DZP, + PotentialMethod.MPBE1KCIS_DZP, + PotentialMethod.B1LYP_VWN5_DZP, + PotentialMethod.B1PW91_VWN5_DZP, + PotentialMethod.MPW1PW_DZP, + PotentialMethod.MPW1K_DZP, + PotentialMethod.TAU_HCTH_HYBRID_DZP, + PotentialMethod.X3LYP_VWN5_DZP, + PotentialMethod.OPBE0_DZP, + PotentialMethod.M05_DZP, + PotentialMethod.M05_2X_DZP, + PotentialMethod.M06_DZP, + PotentialMethod.M06_2X_DZP, + PotentialMethod.B3LYP_D_DZP, + PotentialMethod.KCIS_MODIFIED_TZP, + PotentialMethod.KCIS_ORIGINAL_TZP, + PotentialMethod.PKZB_TZP, + PotentialMethod.VS98_TZP, + PotentialMethod.LDA_VWN_TZP, + PotentialMethod.PW91_TZP, + PotentialMethod.BLYP_TZP, + PotentialMethod.BP_TZP, + PotentialMethod.PBE_TZP, + PotentialMethod.RPBE_TZP, + PotentialMethod.REVPBE_TZP, + PotentialMethod.OLYP_TZP, + PotentialMethod.FT97_TZP, + PotentialMethod.BLAP3_TZP, + PotentialMethod.HCTH_93_TZP, + PotentialMethod.HCTH_120_TZP, + PotentialMethod.HCTH_147_TZP, + PotentialMethod.HCTH_407_TZP, + PotentialMethod.BMTAU1_TZP, + PotentialMethod.BOP_TZP, + PotentialMethod.PKZBX_KCISCOR_TZP, + PotentialMethod.VS98_X_XC_TZP, + PotentialMethod.VS98_X_ONLY_TZP, + PotentialMethod.BECKE00_TZP, + PotentialMethod.BECKE00X_XC_TZP, + PotentialMethod.BECKE00_X_ONLY_TZP, + PotentialMethod.BECKE88X_BR89C_TZP, + PotentialMethod.OLAP3_TZP, + PotentialMethod.TPSS_TZP, + PotentialMethod.MPBE_TZP, + PotentialMethod.OPBE_TZP, + PotentialMethod.OPERDEW_TZP, + PotentialMethod.MPBEKCIS_TZP, + PotentialMethod.MPW_TZP, + PotentialMethod.TAU_HCTH_TZP, + PotentialMethod.XLYP_TZP, + PotentialMethod.KT1_TZP, + PotentialMethod.KT2_TZP, + PotentialMethod.M06_L_TZP, + PotentialMethod.BLYP_D_TZP, + PotentialMethod.BP86_D_TZP, + PotentialMethod.PBE_D_TZP, + PotentialMethod.TPSSD_TZP, + PotentialMethod.B97_D_TZP, + PotentialMethod.REVTPSS_TZP, + PotentialMethod.PBESOL_TZP, + PotentialMethod.RGE2_TZP, + PotentialMethod.SSB_D_TZP, + PotentialMethod.MVS_TZP, + PotentialMethod.MVSX_TZP, + PotentialMethod.TMGGA_TZP, + PotentialMethod.TPSSH_TZP, + PotentialMethod.B3LYP_VWN5_TZP, + PotentialMethod.O3LYP_VWN5_TZP, + PotentialMethod.KMLYP_VWN5_TZP, + PotentialMethod.PBE0_TZP, + PotentialMethod.B3LYP_S_VWN5_TZP, + PotentialMethod.BHANDH_TZP, + PotentialMethod.BHANDHLYP_TZP, + PotentialMethod.B97_TZP, + PotentialMethod.B97_1_TZP, + PotentialMethod.B97_2_TZP, + PotentialMethod.MPBE0KCIS_TZP, + PotentialMethod.MPBE1KCIS_TZP, + PotentialMethod.B1LYP_VWN5_TZP, + PotentialMethod.B1PW91_VWN5_TZP, + PotentialMethod.MPW1PW_TZP, + PotentialMethod.MPW1K_TZP, + PotentialMethod.TAU_HCTH_HYBRID_TZP, + PotentialMethod.X3LYP_VWN5_TZP, + PotentialMethod.OPBE0_TZP, + PotentialMethod.M05_TZP, + PotentialMethod.M05_2X_TZP, + PotentialMethod.M06_TZP, + PotentialMethod.M06_2X_TZP, + PotentialMethod.B3LYP_D_TZP, + PotentialMethod.KCIS_MODIFIED_SZ, + PotentialMethod.KCIS_ORIGINAL_SZ, + PotentialMethod.PKZB_SZ, + PotentialMethod.VS98_SZ, + PotentialMethod.LDA_VWN_SZ, + PotentialMethod.PW91_SZ, + PotentialMethod.BLYP_SZ, + PotentialMethod.BP_SZ, + PotentialMethod.PBE_SZ, + PotentialMethod.RPBE_SZ, + PotentialMethod.REVPBE_SZ, + PotentialMethod.OLYP_SZ, + PotentialMethod.FT97_SZ, + PotentialMethod.BLAP3_SZ, + PotentialMethod.HCTH_93_SZ, + PotentialMethod.HCTH_120_SZ, + PotentialMethod.HCTH_147_SZ, + PotentialMethod.HCTH_407_SZ, + PotentialMethod.BMTAU1_SZ, + PotentialMethod.BOP_SZ, + PotentialMethod.PKZBX_KCISCOR_SZ, + PotentialMethod.VS98_X_XC_SZ, + PotentialMethod.VS98_X_ONLY_SZ, + PotentialMethod.BECKE00_SZ, + PotentialMethod.BECKE00X_XC_SZ, + PotentialMethod.BECKE00_X_ONLY_SZ, + PotentialMethod.BECKE88X_BR89C_SZ, + PotentialMethod.OLAP3_SZ, + PotentialMethod.TPSS_SZ, + PotentialMethod.MPBE_SZ, + PotentialMethod.OPBE_SZ, + PotentialMethod.OPERDEW_SZ, + PotentialMethod.MPBEKCIS_SZ, + PotentialMethod.MPW_SZ, + PotentialMethod.TAU_HCTH_SZ, + PotentialMethod.XLYP_SZ, + PotentialMethod.KT1_SZ, + PotentialMethod.KT2_SZ, + PotentialMethod.M06_L_SZ, + PotentialMethod.BLYP_D_SZ, + PotentialMethod.BP86_D_SZ, + PotentialMethod.PBE_D_SZ, + PotentialMethod.TPSSD_SZ, + PotentialMethod.B97_D_SZ, + PotentialMethod.REVTPSS_SZ, + PotentialMethod.PBESOL_SZ, + PotentialMethod.RGE2_SZ, + PotentialMethod.SSB_D_SZ, + PotentialMethod.MVS_SZ, + PotentialMethod.MVSX_SZ, + PotentialMethod.TMGGA_SZ, + PotentialMethod.TPSSH_SZ, + PotentialMethod.B3LYP_VWN5_SZ, + PotentialMethod.O3LYP_VWN5_SZ, + PotentialMethod.KMLYP_VWN5_SZ, + PotentialMethod.PBE0_SZ, + PotentialMethod.B3LYP_S_VWN5_SZ, + PotentialMethod.BHANDH_SZ, + PotentialMethod.BHANDHLYP_SZ, + PotentialMethod.B97_SZ, + PotentialMethod.B97_1_SZ, + PotentialMethod.B97_2_SZ, + PotentialMethod.MPBE0KCIS_SZ, + PotentialMethod.MPBE1KCIS_SZ, + PotentialMethod.B1LYP_VWN5_SZ, + PotentialMethod.B1PW91_VWN5_SZ, + PotentialMethod.MPW1PW_SZ, + PotentialMethod.MPW1K_SZ, + PotentialMethod.TAU_HCTH_HYBRID_SZ, + PotentialMethod.X3LYP_VWN5_SZ, + PotentialMethod.OPBE0_SZ, + PotentialMethod.M05_SZ, + PotentialMethod.M05_2X_SZ, + PotentialMethod.M06_SZ, + PotentialMethod.M06_2X_SZ, + PotentialMethod.B3LYP_D_SZ, + PotentialMethod.GFN2_XTB, ] energy_target_names = [ diff --git a/openqdc/datasets/potential/nabladft.py b/openqdc/datasets/potential/nabladft.py index 0555cdc..6e39d68 100644 --- a/openqdc/datasets/potential/nabladft.py +++ b/openqdc/datasets/potential/nabladft.py @@ -7,6 +7,7 @@ import pandas as pd from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.molecule import z_to_formula from openqdc.utils.package_utils import requires_package @@ -65,7 +66,9 @@ class NablaDFT(BaseDataset): """ __name__ = "nabladft" - __energy_methods__ = ["wb97x-d/def2-svp"] + __energy_methods__ = [ + PotentialMethod.WB97X_D_DEF2_SVP, + ] # "wb97x-d/def2-svp" energy_target_names = ["wb97x-d/def2-svp"] __energy_unit__ = "hartree" diff --git a/openqdc/datasets/potential/orbnet_denali.py b/openqdc/datasets/potential/orbnet_denali.py index 614e252..4aea64f 100644 --- a/openqdc/datasets/potential/orbnet_denali.py +++ b/openqdc/datasets/potential/orbnet_denali.py @@ -6,7 +6,8 @@ import pandas as pd from openqdc.datasets.base import BaseDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import PotentialMethod +from openqdc.utils.constants import ATOM_TABLE def read_archive(mol_id, conf_dict, base_path, energy_target_names: List[str]) -> Dict[str, np.ndarray]: @@ -16,7 +17,7 @@ def read_archive(mol_id, conf_dict, base_path, energy_target_names: List[str]) - cf_name = p_join(base_path, "xyz_files", mol_id, f"{conf_id}.xyz") d = np.loadtxt(cf_name, skiprows=2, dtype="str") z, positions = d[:, 0], d[:, 1:].astype(np.float32) - z = np.array([atom_table.GetAtomicNumber(s) for s in z]) + z = np.array([ATOM_TABLE.GetAtomicNumber(s) for s in z]) xs = np.stack((z, np.zeros_like(z)), axis=-1) conf = dict( @@ -52,7 +53,10 @@ class OrbnetDenali(BaseDataset): """ __name__ = "orbnet_denali" - __energy_methods__ = ["wb97x-d3/def2-tzvp", "gfn1_xtb"] + __energy_methods__ = [ + PotentialMethod.WB97X_D3_DEF2_TZVP, + PotentialMethod.GFN1_XTB, + ] # ["wb97x-d3/def2-tzvp", "gfn1_xtb"] energy_target_names = ["dft_energy", "xtb1_energy"] __energy_unit__ = "hartree" __distance_unit__ = "ang" diff --git a/openqdc/datasets/potential/pcqm.py b/openqdc/datasets/potential/pcqm.py index 61463cf..535b90d 100644 --- a/openqdc/datasets/potential/pcqm.py +++ b/openqdc/datasets/potential/pcqm.py @@ -11,6 +11,7 @@ from loguru import logger from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.io import get_local_cache, push_remote @@ -66,7 +67,7 @@ def read_preprocessed_archive(path): class PCQM_PM6(BaseDataset): __name__ = "pubchemqc_pm6" - __energy_methods__ = ["pm6"] + __energy_methods__ = [PotentialMethod.PM6] energy_target_names = ["pm6"] diff --git a/openqdc/datasets/potential/qm7x.py b/openqdc/datasets/potential/qm7x.py index 3c10e32..3fa978f 100644 --- a/openqdc/datasets/potential/qm7x.py +++ b/openqdc/datasets/potential/qm7x.py @@ -4,6 +4,7 @@ from tqdm import tqdm from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.io import load_hdf5_file @@ -54,7 +55,7 @@ class QM7X(BaseDataset): __name__ = "qm7x" - __energy_methods__ = ["pbe0/mbd", "dft3b"] + __energy_methods__ = [PotentialMethod.PBE0_DEF2_TZVP, PotentialMethod.DFT3B] # "pbe0/def2-tzvp", "dft3b"] energy_target_names = ["ePBE0", "eMBD"] diff --git a/openqdc/datasets/potential/qmugs.py b/openqdc/datasets/potential/qmugs.py index c75f8b5..f49475f 100644 --- a/openqdc/datasets/potential/qmugs.py +++ b/openqdc/datasets/potential/qmugs.py @@ -6,6 +6,7 @@ import numpy as np from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.molecule import get_atomic_number_and_charge @@ -52,7 +53,7 @@ class QMugs(BaseDataset): """ __name__ = "qmugs" - __energy_methods__ = ["gfn2_xtb", "wb97x-d/def2-svp"] + __energy_methods__ = [PotentialMethod.GFN2_XTB, PotentialMethod.WB97X_D_DEF2_SVP] # "gfn2_xtb", "wb97x-d/def2-svp" __energy_unit__ = "hartree" __distance_unit__ = "ang" __forces_unit__ = "hartree/ang" diff --git a/openqdc/datasets/potential/revmd17.py b/openqdc/datasets/potential/revmd17.py index 85702ed..d6f16b6 100644 --- a/openqdc/datasets/potential/revmd17.py +++ b/openqdc/datasets/potential/revmd17.py @@ -3,6 +3,7 @@ import numpy as np from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.raws.fetch import decompress_tar_gz trajectories = { @@ -75,7 +76,8 @@ class RevMD17(BaseDataset): __name__ = "revmd17" __energy_methods__ = [ - "pbe/vdw-ts", + PotentialMethod.PBE_DEF2_TZVP + # "pbe/def2-tzvp", ] energy_target_names = [ @@ -83,7 +85,7 @@ class RevMD17(BaseDataset): ] __force_methods__ = [ - "pbe/vdw-ts", + "pbe/def2-tzvp", ] force_target_names = [ diff --git a/openqdc/datasets/potential/sn2_rxn.py b/openqdc/datasets/potential/sn2_rxn.py index 61c880f..8e7bba9 100644 --- a/openqdc/datasets/potential/sn2_rxn.py +++ b/openqdc/datasets/potential/sn2_rxn.py @@ -1,6 +1,7 @@ from os.path import join as p_join from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import read_qc_archive_h5 @@ -25,13 +26,15 @@ class SN2RXN(BaseDataset): __name__ = "sn2_rxn" __energy_methods__ = [ - "dsd-blyp-d3(bj)/def2-tzvp", + PotentialMethod.DSD_BLYP_D3_BJ_DEF2_TZVP + # "dsd-blyp-d3(bj)/def2-tzvp", ] __energy_unit__ = "ev" __distance_unit__ = "bohr" __forces_unit__ = "ev/bohr" energy_target_names = [ + # TODO: We need to revalidate this to make sure that is not atomization energies. "DSD-BLYP-D3(BJ):def2-TZVP Atomization Energy", ] diff --git a/openqdc/datasets/potential/solvated_peptides.py b/openqdc/datasets/potential/solvated_peptides.py index 7bf79c5..9e4677d 100644 --- a/openqdc/datasets/potential/solvated_peptides.py +++ b/openqdc/datasets/potential/solvated_peptides.py @@ -1,6 +1,7 @@ from os.path import join as p_join from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import read_qc_archive_h5 @@ -25,7 +26,8 @@ class SolvatedPeptides(BaseDataset): __name__ = "solvated_peptides" __energy_methods__ = [ - "revpbe-d3(bj)/def2-tzvp", + PotentialMethod.REVPBE_D3_BJ_DEF2_TZVP + # "revpbe-d3(bj)/def2-tzvp", ] energy_target_names = [ diff --git a/openqdc/datasets/potential/spice.py b/openqdc/datasets/potential/spice.py index 4aed890..8954d2b 100644 --- a/openqdc/datasets/potential/spice.py +++ b/openqdc/datasets/potential/spice.py @@ -5,6 +5,7 @@ from tqdm import tqdm from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils import load_hdf5_file from openqdc.utils.molecule import get_atomic_number_and_charge @@ -55,7 +56,7 @@ class Spice(BaseDataset): """ __name__ = "spice" - __energy_methods__ = ["wb97m-d3bj/def2-tzvppd"] + __energy_methods__ = [PotentialMethod.WB97M_D3BJ_DEF2_TZVPPD] # "wb97m-d3bj/def2-tzvppd"] __force_mask__ = [True] __energy_unit__ = "hartree" __distance_unit__ = "bohr" diff --git a/openqdc/datasets/potential/tmqm.py b/openqdc/datasets/potential/tmqm.py index 8695b45..f747bcd 100644 --- a/openqdc/datasets/potential/tmqm.py +++ b/openqdc/datasets/potential/tmqm.py @@ -6,7 +6,8 @@ from tqdm import tqdm from openqdc.datasets.base import BaseDataset -from openqdc.utils.molecule import atom_table +from openqdc.methods import PotentialMethod +from openqdc.utils.constants import ATOM_TABLE def content_to_xyz(content, e_map): @@ -21,7 +22,7 @@ def content_to_xyz(content, e_map): s = StringIO(content) d = np.loadtxt(s, skiprows=2, dtype="str") z, positions = d[:, 0], d[:, 1:].astype(np.float32) - z = np.array([atom_table.GetAtomicNumber(s) for s in z]) + z = np.array([ATOM_TABLE.GetAtomicNumber(s) for s in z]) xs = np.stack((z, np.zeros_like(z)), axis=-1) e = e_map[code] @@ -64,7 +65,7 @@ class TMQM(BaseDataset): __name__ = "tmqm" - __energy_methods__ = ["tpssh/def2-tzvp"] + __energy_methods__ = [PotentialMethod.TPSSH_DEF2_TZVP] # "tpssh/def2-tzvp"] energy_target_names = ["TPSSh/def2TZVP level"] diff --git a/openqdc/datasets/potential/transition1x.py b/openqdc/datasets/potential/transition1x.py index 1b4d1d4..2febd4c 100644 --- a/openqdc/datasets/potential/transition1x.py +++ b/openqdc/datasets/potential/transition1x.py @@ -4,6 +4,7 @@ from tqdm import tqdm from openqdc.datasets.base import BaseDataset +from openqdc.methods import PotentialMethod from openqdc.utils.constants import NB_ATOMIC_FEATURES from openqdc.utils.io import load_hdf5_file @@ -56,7 +57,8 @@ class Transition1X(BaseDataset): __name__ = "transition1x" __energy_methods__ = [ - "wb97x/6-31G(d)", + PotentialMethod.WB97X_6_31G_D + # "wb97x/6-31G(d)", ] energy_target_names = [ diff --git a/openqdc/datasets/potential/waterclusters3_30.py b/openqdc/datasets/potential/waterclusters3_30.py index 507f1fe..54604c4 100644 --- a/openqdc/datasets/potential/waterclusters3_30.py +++ b/openqdc/datasets/potential/waterclusters3_30.py @@ -5,8 +5,8 @@ from tqdm import tqdm from openqdc.datasets.base import BaseDataset -from openqdc.utils.constants import MAX_ATOMIC_NUMBER -from openqdc.utils.molecule import atom_table +from openqdc.methods import PotentialMethod +from openqdc.utils.constants import ATOM_TABLE, MAX_ATOMIC_NUMBER # we could use ase.io.read to read extxyz files @@ -19,7 +19,7 @@ def content_to_xyz(content, n_waters): s = StringIO(content) d = np.loadtxt(s, skiprows=2, dtype="str") z, positions = d[:, 0], d[:, 1:].astype(np.float32) - z = np.array([atom_table.GetAtomicNumber(s) for s in z]) + z = np.array([ATOM_TABLE.GetAtomicNumber(s) for s in z]) xs = np.stack((z, np.zeros_like(z)), axis=-1) e = float(tmp[1].strip().split(" ")[-1]) except Exception: @@ -74,7 +74,7 @@ class WaterClusters(BaseDataset): __distance_unit__ = "ang" __forces_unit__ = "kcal/mol/ang" - __energy_methods__ = ["ttm2.1-f"] + __energy_methods__ = [PotentialMethod.TTM2_1_F] # "ttm2.1-f" energy_target_names = ["TTM2.1-F Potential"] def read_raw_entries(self): diff --git a/openqdc/methods/__init__.py b/openqdc/methods/__init__.py new file mode 100644 index 0000000..d7948cb --- /dev/null +++ b/openqdc/methods/__init__.py @@ -0,0 +1,7 @@ +from .enums import ( # noqa + InteractionMethod, + InterEnergyType, + PotentialMethod, + QmMethod, + QmType, +) diff --git a/openqdc/methods/atom_energies.py b/openqdc/methods/atom_energies.py new file mode 100644 index 0000000..ea6714a --- /dev/null +++ b/openqdc/methods/atom_energies.py @@ -0,0 +1,45 @@ +import ast +import pkgutil +from typing import Tuple + +import numpy as np +from loguru import logger + +from openqdc.utils.constants import ATOMIC_NUMBERS, MAX_ATOMIC_NUMBER, MAX_CHARGE + +EF_KEY = Tuple[str, int] + +atom_energy_collection = ast.literal_eval(pkgutil.get_data(__name__, "atom_energies.txt").decode("utf-8")) +atom_energy_collection = {k.lower(): v for k, v in atom_energy_collection.items()} + + +def to_e_matrix(atom_energies: dict) -> np.ndarray: + """ + Get the matrix of isolated atom energies for a dict of non-null values calculates + + Parameters + ---------- + atom_energies: dict + Dict of energies computed for a given QM method. + Keys are pairs of (atom, charge) and values are energy values + + Returns + ------- + np.ndarray of shape (MAX_ATOMIC_NUMBER, 2 * MAX_CHARGE + 1) + Matrix containing the isolated atom energies for each atom and charge written in the form: + + | | -2 | -1 | 0 | +1 | +2 | <- charges + |---|----|----|---|----|----| + | 0 | | | | | | + | 1 | | | | | | + | 2 | | | | | | + """ + + matrix = np.zeros((MAX_ATOMIC_NUMBER, MAX_CHARGE * 2 + 1)) + if len(atom_energies) > 0: + for key in atom_energies.keys(): + try: + matrix[ATOMIC_NUMBERS[key[0]], key[1] + MAX_CHARGE] = atom_energies[key] + except KeyError: + logger.error(f"Isolated atom energies not found for {key}") + return matrix diff --git a/openqdc/utils/atomization_energies_addon.py b/openqdc/methods/atom_energies.txt similarity index 83% rename from openqdc/utils/atomization_energies_addon.py rename to openqdc/methods/atom_energies.txt index 34f0896..f5a0476 100644 --- a/openqdc/utils/atomization_energies_addon.py +++ b/openqdc/methods/atom_energies.txt @@ -1,4 +1,2057 @@ -kcis_modified_dzp = { + +{ + +"wb97m-d3(bj)/def2-tzvp": { + ("Br", -1): -2574.2451510945853, + ("Br", 0): -2574.1167240829964, + ("C", -1): -37.91424135791358, + ("C", 0): -37.87264507233593, + ("C", 1): -37.45349214963933, + ("Ca", 2): -676.9528465198214, + ("Cl", -2): -459.6072967078548, + ("Cl", -1): -460.3350243496703, + ("Cl", 0): -460.1988762285739, + ("Cl", 2): -458.7433813454319, + ("F", -1): -99.91298732343974, + ("F", 0): -99.78611622985483, + ("H", -1): -0.5027370838721212, + ("H", 0): -0.4987605100487341, + ("H", 1): 0.0, + ("I", -1): -297.8813829975981, + ("I", 0): -297.76228914445625, + ("K", 1): -599.8025677513111, + ("Li", 1): -7.285254714046546, + ("Mg", 2): -199.2688420040449, + ("N", -1): -54.602291095426494, + ("N", 0): -54.62327513368922, + ("N", 1): -54.08594142587869, + ("Na", 1): -162.11366478783253, + ("O", -1): -75.17101657391741, + ("O", 0): -75.11317840410095, + ("O", 1): -74.60241514396725, + ("P", 0): -341.3059197024934, + ("P", 1): -340.9258392474849, + ("S", -1): -398.2405387031612, + ("S", 0): -398.1599636677874, + ("S", 1): -397.7746615977658, +}, + +"GFN1_xtb": { + ("H", -1): -0.5678094489236601, + ("H", 0): -0.4014294744618301, + ("H", 1): 0.2350495, + ("Li", 1): 0.13691666666666666, + ("B", -3): -1.652343221335327, + ("B", -1): -1.3514075648859643, + ("B", 0): -1.1998696279038876, + ("B", 3): 2.7107996287190113, + ("C", -1): -1.9170116002810327, + ("C", 0): -1.7411359557542052, + ("C", 1): -1.1060742863488982, + ("N", -1): -3.128423313087365, + ("N", 0): -2.8988862104065958, + ("N", 1): -2.1782414865973068, + ("O", -1): -4.705386032968986, + ("O", 0): -4.352652340864803, + ("O", 1): -3.3929027848641797, + ("F", -1): -5.322297034311178, + ("F", 0): -4.9969448424630265, + ("Na", 1): 0.12295400000000001, + ("Mg", 2): 1.0016353333333334, + ("Si", 4): 5.448927240930351, + ("Si", 0): -1.625263132618416, + ("Si", -4): -4.503876330547808, + ("P", 0): -2.4250620380497385, + ("P", 1): -1.7319786163576927, + ("S", -1): -3.761566793286506, + ("S", 0): -3.535920743315634, + ("S", 1): -2.772567335542398, + ("Cl", -2): -4.177925186599567, + ("Cl", -1): -4.527948236258716, + ("Cl", 0): -4.166353944016668, + ("Cl", 2): -2.3809951798365505, + ("K", 1): 0.08160976666666667, + ("Ca", 2): 0.5662308, + ("Br", -1): -3.957113536482028, + ("Br", 0): -3.818039553459528, + ("I", -1): -4.043592677461303, + ("I", 0): -3.885757275227844, +}, + +"GFN2_xtb": { + ("H", -1): -0.6107466928548624, + ("H", 0): -0.3934827590437188, + ("H", 1): 0.22955216666666667, + ("Li", 1): 0.1659637, + ("B", -3): 0.4947743711421284, + ("B", -1): -0.8833252789733281, + ("B", 0): -0.9524366145568732, + ("B", 3): 2.886742362272, + ("C", -1): -1.9209221941523813, + ("C", 0): -1.7951105194038206, + ("C", 1): -1.7951105194038206, + ("N", -1): -2.8228473813671173, + ("N", 0): -2.609452454632062, + ("N", 1): -1.9127945803017519, + ("O", -1): -4.0689442489122944, + ("O", 0): -3.769421095414337, + ("O", 1): -2.948538063156781, + ("F", -1): -4.909635517185826, + ("F", 0): -4.619339955465996, + ("Na", 1): 0.19548556666666667, + ("Mg", 2): 1.3160877333333334, + ("Si", 4): 4.473259319583333, + ("Si", 0): -1.5714240856447492, + ("Si", -4): -1.0243162958137662, + ("P", 0): -2.377807088085606, + ("P", 1): -1.8635041144652795, + ("S", -1): -3.4046900452338025, + ("S", 0): -3.1482710158768508, + ("S", 1): -2.5869831371080387, + ("Cl", -2): -4.249780801412338, + ("Cl", -1): -4.785133953760966, + ("Cl", 2): -2.6084223252074965, + ("Cl", 0): -4.482525134292114, + ("K", 1): 0.19157049999999998, + ("Ca", 2): 1.1759288, + ("Br", -1): -4.332231166471951, + ("Br", 0): -4.048339370569741, + ("I", -1): -4.060355599036047, + ("I", 0): -3.7796302627467933, +}, + +"DFT3B": { + ("H", -1): -0.267450800, + ("H", 0): -0.2386004000, + ("H", 1): 0.2097500000, + ("Li", 1): 0.000000000, + ("B", -3): 0.1087536003, + ("B", -1): -0.8108828001, + ("B", 0): -0.8263560001, + ("B", 3): 1.3330350000, + ("C", -1): -1.4104987700, + ("C", 0): -1.3984936602, + ("C", 1): -1.0217885507, + ("N", -1): -2.1474619199, + ("N", 0): -2.1021839400, + ("N", 1): -1.6260059609, + ("O", -1): -3.1706232699, + ("O", 0): -3.0861916005, + ("O", 1): -2.5063599300, + ("F", -1): -4.3647240000, + ("F", 0): -4.2352190003, + ("Na", 1): 0.0825500000, + ("Mg", 2): 0.4492000000, + ("Si", 4): 0.2875390800, + ("Si", 0): -1.0920777201, + ("Si", -4): 1.9808720000, + ("P", 0): -1.6295741400, + ("P", 1): -1.2821088196, + ("S", -1): -2.3857500900, + ("S", 0): -2.2921235603, + ("S", 1): -1.8696970300, + ("Cl", -2): -3.31200000, + ("Cl", -1): -3.2238180000, + ("Cl", 0): -3.0908230002, + ("Cl", 2): -1.7244330000, + ("K", 1): 0.0678210000, + ("Ca", 2): 0.3528980000, + ("Br", -1): -3.0478250000, + ("Br", 0): -2.9228540002, + ("I", -1): -2.6981275000, + ("I", 0): -2.5796080002, +}, + +"PM6": { + ("H", -1): 0.20069130482, + ("H", 0): 0.08302988483033709, + ("H", 1): 0.49634827548, + ("Li", 1): 0.23429648020984556, + ("B", -3): 1.042845967149475, + ("B", -1): 0.2915413006028599, + ("B", 0): 0.2162518784591137, + ("B", 3): 2.036692812374006, + ("C", -1): 0.3702885058222273, + ("C", 0): 0.34355728762455995, + ("C", 1): 0.5942116527412356, + ("N", -1): 0.29851662685316066, + ("N", 0): 0.3266578327960236, + ("N", 1): 0.8167661499675701, + ("O", -1): 0.06245921572439598, + ("O", 0): 0.2760200570828466, + ("O", 1): 0.6881966155067099, + ("F", -1): -0.09819551592088718, + ("F", 0): 0.030103153898987902, + ("Na", 1): 0.20761332506784766, + ("Mg", 2): 0.8654790767941177, + ("Si", 4): 2.6874249452995893, + ("Si", 0): 0.19559781612694002, + ("Si", -4): 0.909424581958187, + ("P", 0): 0.1881765839215055, + ("P", 1): 0.5283679118546506, + ("S", -1): 0.00773920374050412, + ("S", 0): 0.15340740929612162, + ("S", 1): 0.5198027279290017, + ("Cl", -2): 3.87282505908, + ("Cl", -1): -0.09598933242391743, + ("Cl", 2): 1.6530454862, + ("Cl", 0): 0.04614458119325779, + ("K", 1): 0.17382321209735638, + ("Ca", 2): 0.6490542924483952, + ("Br", -1): -0.0878626123290662, + ("Br", 0): 0.04068832478896717, + ("I", -1): -0.06868953273976947, + ("I", 0): 0.038916541436059084, +}, + +"tpssh/def2-tzvp": { + ("H", -6): 14.217092939231382, + ("H", -5): 9.53974805964775, + ("H", -4): 5.433414842896548, + ("H", -3): 2.1119440739229214, + ("H", -1): -0.4881933665181651, + ("H", 0): -0.49932136885281153, + ("H", 1): 0.0, + ("B", -6): -20.421183965485852, + ("B", -5): -21.920626428593025, + ("B", -4): -22.962664498156805, + ("B", -3): -23.73349564958635, + ("B", -2): -24.306000788732604, + ("B", -1): -24.58548934982911, + ("B", 0): -24.637348411950693, + ("B", 1): -24.312496471473946, + ("B", 2): -23.4108738232491, + ("B", 3): -22.026461412537948, + ("B", 4): -12.44455196326006, + ("C", -6): -31.895373279742977, + ("C", -5): -33.9506463543837, + ("C", -4): -35.656553844452446, + ("C", -3): -36.69214503581623, + ("C", -2): -37.362069416465516, + ("C", -1): -37.81335057610834, + ("C", 0): -37.74581636768891, + ("C", 1): -37.39449062780137, + ("C", 2): -36.47046673082783, + ("C", 3): -34.74740633163261, + ("C", 4): -32.3971471660242, + ("C", 5): -17.940892699105923, + ("N", -6): -46.268339962295215, + ("N", -5): -49.117131020755544, + ("N", -4): -51.32537250307082, + ("N", -3): -53.1394229178753, + ("N", -2): -54.00563745554605, + ("N", -1): -54.39724479097468, + ("N", 0): -54.433552070223456, + ("N", 1): -53.904318947855266, + ("N", 2): -52.902918072844685, + ("N", 3): -51.1230205834063, + ("N", 4): -48.32975315811246, + ("N", 5): -44.766857762131444, + ("N", 6): -24.43628263625023, + ("O", -6): -64.16089634959765, + ("O", -5): -67.63170932536735, + ("O", -4): -70.44733822607806, + ("O", -3): -72.69043185216711, + ("O", -2): -74.49494376979466, + ("O", -1): -74.98766067447303, + ("O", 0): -74.89255194766493, + ("O", 1): -74.44165308621425, + ("O", 2): -73.06387655761876, + ("O", 3): -71.15693295238583, + ("O", 4): -68.26976439456558, + ("O", 5): -64.15871487985697, + ("O", 6): -59.135565014771096, + ("F", -6): -85.61158654605235, + ("F", -5): -89.58875709918351, + ("F", -4): -93.0053772425132, + ("F", -3): -95.76140511583853, + ("F", -2): -97.96750937278892, + ("F", -1): -99.68116358159514, + ("F", 0): -99.63798794044517, + ("F", 1): -98.86140542715097, + ("F", 2): -97.51156856463808, + ("F", 3): -95.2225215237081, + ("F", 4): -92.15309260335772, + ("F", 5): -87.90912397062483, + ("F", 6): -82.23308985743904, + ("Si", -6): -285.1799937308777, + ("Si", -5): -286.6172847058642, + ("Si", -4): -287.79026534707845, + ("Si", -3): -288.53191795266656, + ("Si", -2): -288.9994524077356, + ("Si", -1): -289.30338149908283, + ("Si", 0): -289.2383527972283, + ("Si", 1): -288.9846941105963, + ("Si", 2): -288.3781150254342, + ("Si", 3): -287.1591354481736, + ("Si", 4): -285.50925741472344, + ("Si", 5): -279.30789983898103, + ("Si", 6): -271.30390829058473, + ("P", -6): -335.53595307220115, + ("P", -5): -337.6945574727502, + ("P", -4): -339.13281661433933, + ("P", -3): -340.2874563462647, + ("P", -2): -340.863292209629, + ("P", -1): -341.1026931040225, + ("P", 0): -341.09451235922893, + ("P", 1): -340.7155374221294, + ("P", 2): -340.05019255182657, + ("P", 3): -338.9351163349605, + ("P", 4): -337.06106610753034, + ("P", 5): -334.68481631744487, + ("P", 6): -326.51173123115, + ("S", -6): -390.5784020593457, + ("S", -5): -393.1858499940331, + ("S", -4): -395.31729025950784, + ("S", -3): -396.68365026043057, + ("S", 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-21.98118646897415, + ("C", -1): -37.77594560897306, + ("C", 0): -37.732895049756756, + ("C", 1): -37.38238697233679, + ("N", -1): -54.441487575279545, + ("N", 0): -54.43218609912527, + ("N", 1): -53.89863329199101, + ("O", -1): -75.04792601076215, + ("O", 0): -74.9084975444151, + ("O", 1): -74.35740906502845, + ("F", -1): -99.77558183886431, + ("F", 0): -99.66914009406862, + ("Na", 1): -161.9641373718238, + ("Mg", 2): -199.1000109617099, + ("Si", 4): -285.4180171255296, + ("Si", 0): -289.2015108290971, + ("Si", -4): -288.02271678330254, + ("P", 0): -341.06484223053843, + ("P", 1): -340.68322234698707, + ("S", -1): -398.00391422392744, + ("S", 0): -397.9053091661701, + ("S", 1): -397.5008759502245, + ("Cl", -2): -459.38640826217886, + ("Cl", -1): -460.0784728780043, + ("Cl", 0): -459.95841441797796, + ("Cl", 2): -458.566186731762, + ("K", 1): -599.5277926006352, + ("Ca", 2): -676.6655247948639, + ("Br", -1): -2573.8415230488945, + ("Br", 0): -2573.720729522105, + ("I", -1): -297.7815346863186, + ("I", 0): -297.66553802494457, +}, + +"hf/cc-pVQZ" : { + ("H", -1): -0.47386028485392406, + ("H", 0): -0.49994556858298844, + ("H", 1): 0.0, + ("Li", 1): -7.236386237851972, + ("B", -3): -23.74309031828107, + ("B", -1): -24.46286773184739, + ("B", 0): -24.5329645824744, + ("B", 3): -21.986158801102064, + ("C", -1): -37.66896328779905, + ("C", 0): -37.604262031495196, + ("C", 1): -37.29646463702154, + ("N", -1): -54.22426108804101, + ("N", 0): -54.26750374803837, + ("N", 1): -53.76849831230501, + ("O", -1): -74.78286297582162, + ("O", 0): -74.68967002333635, + ("O", 1): -74.19286214550267, + ("F", -1): -99.44462949539432, + ("F", 0): -99.41376829607128, + ("Na", 1): -161.67672032176134, + ("Mg", 2): -198.83037897754207, + ("Si", 4): -285.1803724364078, + ("Si", 0): -288.79743501319945, + ("Si", -4): -287.65204471889274, + ("P", 0): -340.63262408709096, + ("P", 1): -340.27442412596326, + ("S", -1): -397.54055244875906, + ("S", 0): -397.42820343953593, + ("S", 1): -397.06412575498064, + ("Cl", -2): -458.978571599394, + ("Cl", -1): -459.57282279413744, + ("Cl", 0): -459.4890928627921, + ("Cl", 2): -458.0963453990511, + ("K", 1): None, + ("Ca", 2): -676.1542980250254, + ("Br", -1): -2572.5345236382864, + ("Br", 0): -2572.448003418184, + ("I", -1): None, + ("I", 0): None, +}, + +"mp2/cc-pVTZ" : { + ("H", -1): -0.4891625462679369, + ("H", 0): -0.49980981130184304, + ("H", 1): 0.0, + ("Li", 1): -7.24726155786237, + ("B", -3): -23.763643794842856, + ("B", -1): -24.53409654753541, + ("B", 0): -24.583383154203396, + ("B", 3): -21.991094434286477, + ("C", -1): -37.71496709817741, + ("C", 0): -37.69583488009523, + ("C", 1): -37.35364857976649, + ("N", -1): -54.37687246581612, + ("N", 0): -54.38498928095387, + ("N", 1): -53.86758718077272, + ("O", -1): -74.97696880669871, + ("O", 0): -74.85981462857248, + ("O", 1): -74.3128417784704, + ("F", -1): -99.70562180844765, + ("F", 0): -99.61731492045887, + ("Na", 1): -161.68534038705675, + ("Mg", 2): -198.84302024453982, + ("Si", 4): -285.22727858476895, + ("Si", 0): -288.9183509250862, + ("Si", -4): -287.5995448051336, + ("P", 0): -340.75961526664724, + ("P", 1): -340.3904498977919, + ("S", -1): -397.7141036332652, + ("S", 0): -397.5920220310466, + ("S", 1): -397.19206598949114, + ("Cl", -2): -459.0459580553311, + ("Cl", -1): -459.79402765207186, + ("Cl", 0): -459.67567575694216, + ("Cl", 2): -458.22960655909685, + ("K", 1): None, + ("Ca", 2): -676.3023664599882, + ("Br", -1): -2572.801814668155, + ("Br", 0): -2572.6834739695705, + ("I", -1): None, + ("I", 0): None, +}, + +"pbe0/def2-tzvp" : { + ("H", -1): -0.5000012696776297, + ("H", 0): -0.5010619187567116, + ("H", 1): 0.0, + ("Li", 1): -7.262402336780465, + ("B", -3): -23.93538245940231, + ("B", -1): -24.58596586608141, + ("B", 0): -24.618279526937158, + ("B", 3): -21.993880405036222, + ("C", -1): -37.775945608973075, + ("C", 0): -37.73289504975675, + ("C", 1): -37.38238697233677, + ("N", -1): -54.4414875752795, + ("N", 0): -54.43218609912527, + ("N", 1): -53.898633291991025, + ("O", -1): -75.04858314388663, + ("O", 0): -74.9084975444151, + ("O", 1): -74.35740906502848, + ("F", -1): -99.77378866090523, + ("F", 0): -99.67618937527747, + ("Na", 1): -161.98136849490916, + ("Mg", 2): -199.1241396537923, + ("Si", 4): -285.4539026316095, + ("Si", 0): -289.20151082909706, + ("Si", -4): -288.04650100943854, + ("P", 0): -341.06484223053843, + ("P", 1): -340.6832223469869, + ("S", -1): -398.03842612700186, + ("S", 0): -397.90530916617007, + ("S", 1): -397.5008759502245, + ("Cl", -2): -459.4152688089829, + ("Cl", -1): -460.11739716845636, + ("Cl", 0): -459.9974100829532, + ("Cl", 2): -458.6052342125039, + ("K", 1): -599.5783201878277, + ("Ca", 2): -676.7194481655977, + ("Br", -1): -2573.9328383617813, + ("Br", 0): -2573.8118913577364, + ("I", -1): -297.8097622358941, + ("I", 0): -297.6931741613416, +}, + +"WB97M-V/def2-tzvp" : { + ("H", -1): -0.5043034149209957, + ("H", 0): -0.4942304316867456, + ("H", 1): 0.0, + ("Li", 1): -7.275845986964876, + ("B", -3): -23.944386486890433, + ("B", -1): -24.620648350767315, + ("B", 0): -24.649626180737634, + ("B", 3): -22.041679002146115, + ("C", -1): -37.81902657653025, + ("C", 0): -37.78784557278033, + ("C", 1): -37.43099787866309, + ("N", -1): -54.50330209852381, + ("N", 0): -54.48942541262065, + ("N", 1): -53.97039551980893, + ("O", -1): -75.10937339867125, + ("O", 0): -74.98274472768641, + ("O", 1): -74.42816465620183, + ("F", -1): -99.8448159370651, + ("F", 0): -99.74528654206127, + ("Na", 1): -162.06872009995914, + ("Mg", 2): -199.22338375053474, + ("Si", 4): -285.5821192636676, + ("Si", 0): -289.31658008917617, + ("Si", -4): -288.11126408870666, + ("P", 0): -341.2109132073535, + ("P", 1): -340.8136624526414, + ("S", -1): -398.1550625555495, + ("S", 0): -398.0362575878335, + ("S", 1): -397.63036775088466, + ("Cl", -2): -459.52873734619544, + ("Cl", -1): -460.24520403058557, + ("Cl", 0): -460.12503955811985, + ("Cl", 2): -458.6770781144964, + ("K", 1): -599.7242257909018, + ("Ca", 2): -676.8737360488551, + ("Br", -1): -2574.0859799330883, + ("Br", 0): -2573.967555604986, + ("I", -1): -297.7777930229968, + ("I", 0): -297.66455265533017, +}, + +"hf/def2-tzvp" : { + ("H", -1): -0.4668133747908114, + ("H", 0): -0.4998098322318885, + ("H", 1): 0.0, + ("Li", 1): -7.236374246714073, + ("B", -3): -23.74140302512685, + ("B", -1): -24.462195925378662, + ("B", 0): -24.53233202503875, + ("B", 3): -21.985926089783565, + ("C", -1): -37.613473799868544, + ("C", 0): -37.603219252494, + ("C", 1): -37.295541183753926, + ("N", -1): -54.223174834464814, + ("N", 0): -54.266099796938654, + ("N", 1): -53.76717547003795, + ("O", -1): -74.78142147694243, + ("O", 0): -74.68804805190297, + ("O", 1): -74.19115875887655, + ("F", -1): -99.44317910914634, + ("F", 0): -99.41179977280933, + ("Na", 1): -161.67025708598274, + ("Mg", 2): -198.82300763311338, + ("Si", 4): -285.17360760657004, + ("Si", 0): -288.7894100524365, + ("Si", -4): -287.5042786445288, + ("P", 0): -340.6233882863439, + ("P", 1): -340.26541318034015, + ("S", -1): -397.5252097143351, + ("S", 0): -397.4176274212401, + ("S", 1): -397.0534456500219, + ("Cl", -2): -458.7948759929542, + ("Cl", -1): -459.55564984013716, + ("Cl", 0): -459.47680800709793, + ("Cl", 2): -458.0838125597828, + ("K", 1): -599.0060338509219, + ("Ca", 2): -676.1418445564589, + ("Br", -1): -2572.4811033491237, + ("Br", 0): -2572.398074528429, + ("I", -1): -296.7409981252531, + ("I", 0): -296.6585948224954, +}, + +"wb97x/cc-pvtz" : { + ("H", -1): -0.5043034149209957, + ("H", 0): -0.5013136410415637, + ("H", 1): 0.0, + ("Li", 1): -7.286464366413948, + ("B", -3): -23.86534129296109, + ("B", -1): -24.613473886395223, + ("B", 0): -24.65142963156562, + ("B", 3): -22.073004626190233, + ("C", 0): -37.780134440896255, + ("N", -1): -54.481657808873116, + ("N", 0): -54.48280823582692, + ("N", 1): -53.95708783281901, + ("O", -1): -75.09104966465256, + ("O", 0): -74.97131697424727, + ("O", 1): -74.41885693671637, + ("F", -1): -99.82474743242214, + ("F", 0): -99.73990054006921, + ("Na", 1): -162.08501075159776, + ("Mg", 2): -199.24620625842113, + ("Si", 4): -285.6197527177925, + ("Si", 0): -289.323387632431, + ("Si", -4): -288.04657476482333, + ("P", 0): -341.1958015245573, + ("P", 1): -340.8193558685238, + ("S", -1): -398.1805976553139, + ("S", 0): -398.0529588010547, + ("S", 1): -397.69734443410385, + ("Cl", -2): -459.5595393232076, + ("Cl", -1): -460.2768559014631, + ("Cl", 0): -460.1543938788908, + ("Cl", 2): -458.6962780587144, + ("K", 1): None, + ("Ca", 2): -676.921587688464, + ("Br", -1): -2574.3069571951482, + ("Br", 0): -2574.1862987794157, + ("I", -1): None, + ("I", 0): None, +}, + +"TTM2.1-F" : { + ("H", 0): 0.0, + ("O", 0): 0.0, +}, + +"kcis-modified/dzp": { ("C", -4): -0.042585459203120325, ("C", -3): -0.042585459203120325, ("C", -2): -0.042585459203120325, @@ -44,8 +2097,8 @@ ("O", 2): -0.05611522809877775, ("O", 3): -0.05611522809877775, ("O", 4): -0.05611522809877775, -} -kcis_original_dzp = { +}, +"kcis-original/dzp": { ("C", -4): -0.045951695560861226, ("C", -3): -0.045951695560861226, ("C", -2): -0.045951695560861226, @@ -91,8 +2144,8 @@ ("O", 2): -0.05713814451148447, ("O", 3): -0.05713814451148447, ("O", 4): -0.05713814451148447, -} -pkzb_dzp = { +}, +"pkzb/dzp": { ("C", -4): -0.04634895255391723, ("C", -3): -0.04634895255391723, ("C", -2): -0.04634895255391723, @@ -138,8 +2191,8 @@ ("O", 2): -0.058843365560514845, ("O", 3): -0.058843365560514845, ("O", 4): -0.058843365560514845, -} -vs98_dzp = { +}, +"vs98/dzp": { ("C", -4): -0.04878787614834483, ("C", -3): -0.04878787614834483, ("C", -2): -0.04878787614834483, @@ -185,8 +2238,8 @@ ("O", 2): -0.06964868273975415, ("O", 3): -0.06964868273975415, ("O", 4): -0.06964868273975415, -} -lda_vwn__dzp = { +}, +"lda-vwn/dzp": { ("C", -4): -0.04374686123328052, ("C", -3): -0.04374686123328052, ("C", -2): -0.04374686123328052, @@ -232,8 +2285,8 @@ ("O", 2): -0.05377169318871322, ("O", 3): -0.05377169318871322, ("O", 4): -0.05377169318871322, -} -pw91_dzp = { +}, +"pw91/dzp": { ("C", -4): -0.04591049534366722, ("C", -3): -0.04591049534366722, ("C", -2): -0.04591049534366722, @@ -279,8 +2332,8 @@ ("O", 2): -0.05561150543632788, ("O", 3): -0.05561150543632788, ("O", 4): -0.05561150543632788, -} -blyp_dzp = { +}, +"blyp/dzp": { ("C", -4): -0.04175898432874875, ("C", -3): -0.04175898432874875, ("C", -2): -0.04175898432874875, @@ -326,8 +2379,8 @@ ("O", 2): -0.054393460905268025, ("O", 3): -0.054393460905268025, ("O", 4): -0.054393460905268025, -} -bp_dzp = { +}, +"bp/dzp": { ("C", -4): -0.04668018140347611, ("C", -3): -0.04668018140347611, ("C", -2): -0.04668018140347611, @@ -373,8 +2426,8 @@ ("O", 2): -0.056465591632659504, ("O", 3): -0.056465591632659504, ("O", 4): -0.056465591632659504, -} -pbe_dzp = { +}, +"pbe/dzp": { ("C", -4): -0.04496743833500002, ("C", -3): -0.04496743833500002, ("C", -2): -0.04496743833500002, @@ -420,8 +2473,8 @@ ("O", 2): -0.05519427921909531, ("O", 3): -0.05519427921909531, ("O", 4): -0.05519427921909531, -} -rpbe_dzp = { +}, +"rpbe/dzp": { ("C", -4): -0.045170636823803886, ("C", -3): -0.045170636823803886, ("C", -2): -0.045170636823803886, @@ -467,8 +2520,8 @@ ("O", 2): -0.05618710773041583, ("O", 3): -0.05618710773041583, ("O", 4): -0.05618710773041583, -} -revpbe_dzp = { +}, +"revpbe/dzp": { ("C", -4): -0.04564662328649738, ("C", -3): -0.04564662328649738, ("C", -2): -0.04564662328649738, @@ -514,8 +2567,8 @@ ("O", 2): -0.05609619563998267, ("O", 3): -0.05609619563998267, ("O", 4): -0.05609619563998267, -} -olyp_dzp = { +}, +"olyp/dzp": { ("C", -4): -0.04687730638324307, ("C", -3): -0.04687730638324307, ("C", -2): -0.04687730638324307, @@ -561,8 +2614,8 @@ ("O", 2): -0.06267331434994476, ("O", 3): -0.06267331434994476, ("O", 4): -0.06267331434994476, -} -ft97_dzp = { +}, +"ft97/dzp": { ("C", -4): -0.04685750925603839, ("C", -3): -0.04685750925603839, ("C", -2): -0.04685750925603839, @@ -608,8 +2661,8 @@ ("O", 2): -0.05905079899822649, ("O", 3): -0.05905079899822649, ("O", 4): -0.05905079899822649, -} -blap3_dzp = { +}, +"blap3/dzp": { ("C", -4): -0.05100135770748823, ("C", -3): -0.05100135770748823, ("C", -2): -0.05100135770748823, @@ -655,8 +2708,8 @@ ("O", 2): -0.054965119892892995, ("O", 3): -0.054965119892892995, ("O", 4): -0.054965119892892995, -} -hcth_93_dzp = { +}, +"hcth-93/dzp": { ("C", -4): -0.04716497665500495, ("C", -3): -0.04716497665500495, ("C", -2): -0.04716497665500495, @@ -702,8 +2755,8 @@ ("O", 2): -0.06414531455483655, ("O", 3): -0.06414531455483655, ("O", 4): -0.06414531455483655, -} -hcth_120_dzp = { +}, +"hcth-120/dzp": { ("C", -4): -0.04564751949167648, ("C", -3): -0.04564751949167648, ("C", -2): -0.04564751949167648, @@ -749,8 +2802,8 @@ ("O", 2): -0.06483998173285374, ("O", 3): -0.06483998173285374, ("O", 4): -0.06483998173285374, -} -hcth_147_dzp = { +}, +"hcth-147/dzp": { ("C", -4): -0.045846531202555024, ("C", -3): -0.045846531202555024, ("C", -2): -0.045846531202555024, @@ -796,8 +2849,8 @@ ("O", 2): -0.0643888908923489, ("O", 3): -0.0643888908923489, ("O", 4): -0.0643888908923489, -} -hcth_407_dzp = { +}, +"hcth-407/dzp": { ("C", -4): -0.04733763135633133, ("C", -3): -0.04733763135633133, ("C", -2): -0.04733763135633133, @@ -843,8 +2896,8 @@ ("O", 2): -0.06525164609787838, ("O", 3): -0.06525164609787838, ("O", 4): -0.06525164609787838, -} -bmtau1_dzp = { +}, +"bmtau1/dzp": { ("C", -4): -0.05108059203165926, ("C", -3): -0.05108059203165926, ("C", -2): -0.05108059203165926, @@ -890,8 +2943,8 @@ ("O", 2): -0.055218325373864584, ("O", 3): -0.055218325373864584, ("O", 4): -0.055218325373864584, -} -bop_dzp = { +}, +"bop/dzp": { ("C", -4): -0.04298376629639904, ("C", -3): -0.04298376629639904, ("C", -2): -0.04298376629639904, @@ -937,8 +2990,8 @@ ("O", 2): -0.05354655128496212, ("O", 3): -0.05354655128496212, ("O", 4): -0.05354655128496212, -} -pkzbx_kciscor_dzp = { +}, +"pkzbx-kciscor/dzp": { ("C", -4): -0.04536375473707238, ("C", -3): -0.04536375473707238, ("C", -2): -0.04536375473707238, @@ -984,8 +3037,8 @@ ("O", 2): -0.057322059617272866, ("O", 3): -0.057322059617272866, ("O", 4): -0.057322059617272866, -} -vs98_x_xc__dzp = { +}, +"vs98-x(xc)/dzp": { ("C", -4): -0.07743565976550698, ("C", -3): -0.07743565976550698, ("C", -2): -0.07743565976550698, @@ -1031,8 +3084,8 @@ ("O", 2): -0.08442862238248185, ("O", 3): -0.08442862238248185, ("O", 4): -0.08442862238248185, -} -vs98_x_only_dzp = { +}, +"vs98-x-only/dzp": { ("C", -4): -0.05209769147116758, ("C", -3): -0.05209769147116758, ("C", -2): -0.05209769147116758, @@ -1078,8 +3131,8 @@ ("O", 2): -0.07080650519332306, ("O", 3): -0.07080650519332306, ("O", 4): -0.07080650519332306, -} -becke00_dzp = { +}, +"becke00/dzp": { ("C", -4): -0.05231072115843196, ("C", -3): -0.05231072115843196, ("C", -2): -0.05231072115843196, @@ -1125,8 +3178,8 @@ ("O", 2): -0.07263417174216377, ("O", 3): -0.07263417174216377, ("O", 4): -0.07263417174216377, -} -becke00x_xc__dzp = { +}, +"becke00x(xc)/dzp": { ("C", -4): -0.06896001658645456, ("C", -3): -0.06896001658645456, ("C", -2): -0.06896001658645456, @@ -1172,8 +3225,8 @@ ("O", 2): -0.0844689596930375, ("O", 3): -0.0844689596930375, ("O", 4): -0.0844689596930375, -} -becke00_x_only_dzp = { +}, +"becke00-x-only/dzp": { ("C", -4): -0.09516226631415188, ("C", -3): -0.09516226631415188, ("C", -2): -0.09516226631415188, @@ -1219,8 +3272,8 @@ ("O", 2): -0.13228405739902346, ("O", 3): -0.13228405739902346, ("O", 4): -0.13228405739902346, -} -becke88x_br89c_dzp = { +}, +"becke88x+br89c/dzp": { ("C", -4): -0.04948388935399791, ("C", -3): -0.04948388935399791, ("C", -2): -0.04948388935399791, @@ -1266,8 +3319,8 @@ ("O", 2): -0.06564284149602052, ("O", 3): -0.06564284149602052, ("O", 4): -0.06564284149602052, -} -olap3_dzp = { +}, +"olap3/dzp": { ("C", -4): -0.05611967975830762, ("C", -3): -0.05611967975830762, ("C", -2): -0.05611967975830762, @@ -1313,8 +3366,8 @@ ("O", 2): -0.06324497333756973, ("O", 3): -0.06324497333756973, ("O", 4): -0.06324497333756973, -} -tpss_dzp = { +}, +"tpss/dzp": { ("C", -4): -0.05232519599476554, ("C", -3): -0.05232519599476554, ("C", -2): -0.05232519599476554, @@ -1360,8 +3413,8 @@ ("O", 2): -0.062086139036124484, ("O", 3): -0.062086139036124484, ("O", 4): -0.062086139036124484, -} -mpbe_dzp = { +}, +"mpbe/dzp": { ("C", -4): -0.04487503352107524, ("C", -3): -0.04487503352107524, ("C", -2): -0.04487503352107524, @@ -1407,8 +3460,8 @@ ("O", 2): -0.05537189259534394, ("O", 3): -0.05537189259534394, ("O", 4): -0.05537189259534394, -} -opbe_dzp = { +}, +"opbe/dzp": { ("C", -4): -0.05201030875778192, ("C", -3): -0.05201030875778192, ("C", -2): -0.05201030875778192, @@ -1454,8 +3507,8 @@ ("O", 2): -0.06433776420413412, ("O", 3): -0.06433776420413412, ("O", 4): -0.06433776420413412, -} -operdew_dzp = { +}, +"operdew/dzp": { ("C", -4): -0.05179850345797043, ("C", -3): -0.05179850345797043, ("C", -2): -0.05179850345797043, @@ -1501,8 +3554,8 @@ ("O", 2): -0.06474544507733625, ("O", 3): -0.06474544507733625, ("O", 4): -0.06474544507733625, -} -mpbekcis_dzp = { +}, +"mpbekcis/dzp": { ("C", -4): -0.04039701694857871, ("C", -3): -0.04039701694857871, ("C", -2): -0.04039701694857871, @@ -1548,8 +3601,8 @@ ("O", 2): -0.05204333129289427, ("O", 3): -0.05204333129289427, ("O", 4): -0.05204333129289427, -} -mpw_dzp = { +}, +"mpw/dzp": { ("C", -4): -0.04637844508724399, ("C", -3): -0.04637844508724399, ("C", -2): -0.04637844508724399, @@ -1595,8 +3648,8 @@ ("O", 2): -0.05570037695205486, ("O", 3): -0.05570037695205486, ("O", 4): -0.05570037695205486, -} -tau_hcth_dzp = { +}, +"tau-hcth/dzp": { ("C", -4): -0.047559074365863895, ("C", -3): -0.047559074365863895, ("C", -2): -0.047559074365863895, @@ -1642,8 +3695,8 @@ ("O", 2): -0.0676850699537649, ("O", 3): -0.0676850699537649, ("O", 4): -0.0676850699537649, -} -xlyp_dzp = { +}, +"xlyp/dzp": { ("C", -4): -0.04122300790449296, ("C", -3): -0.04122300790449296, ("C", -2): -0.04122300790449296, @@ -1689,8 +3742,8 @@ ("O", 2): -0.054146553383358026, ("O", 3): -0.054146553383358026, ("O", 4): -0.054146553383358026, -} -kt1_dzp = { +}, +"kt1/dzp": { ("C", -4): -0.04895995298897829, ("C", -3): -0.04895995298897829, ("C", -2): -0.04895995298897829, @@ -1736,8 +3789,8 @@ ("O", 2): -0.06463291541329924, ("O", 3): -0.06463291541329924, ("O", 4): -0.06463291541329924, -} -kt2_dzp = { +}, +"kt2/dzp": { ("C", -4): -0.060081019786324595, ("C", -3): -0.060081019786324595, ("C", -2): -0.060081019786324595, @@ -1783,8 +3836,8 @@ ("O", 2): -0.0752044542909184, ("O", 3): -0.0752044542909184, ("O", 4): -0.0752044542909184, -} -m06_l_dzp = { +}, +"m06-l/dzp": { ("C", -4): -0.05646959602013401, ("C", -3): -0.05646959602013401, ("C", -2): -0.05646959602013401, @@ -1830,8 +3883,8 @@ ("O", 2): -0.07342721191964886, ("O", 3): -0.07342721191964886, ("O", 4): -0.07342721191964886, -} -blyp_d_dzp = { +}, +"blyp-d/dzp": { ("C", -4): -0.04175898432874875, ("C", -3): -0.04175898432874875, ("C", -2): -0.04175898432874875, @@ -1877,8 +3930,8 @@ ("O", 2): -0.054393460905268025, ("O", 3): -0.054393460905268025, ("O", 4): -0.054393460905268025, -} -bp86_d_dzp = { +}, +"bp86-d/dzp": { ("C", -4): -0.04668018140347611, ("C", -3): -0.04668018140347611, ("C", -2): -0.04668018140347611, @@ -1924,8 +3977,8 @@ ("O", 2): -0.056465591632659504, ("O", 3): -0.056465591632659504, ("O", 4): -0.056465591632659504, -} -pbe_d_dzp = { +}, +"pbe-d/dzp": { ("C", -4): -0.04496743833500002, ("C", -3): -0.04496743833500002, ("C", -2): -0.04496743833500002, @@ -1971,8 +4024,8 @@ ("O", 2): -0.05519427921909531, ("O", 3): -0.05519427921909531, ("O", 4): -0.05519427921909531, -} -tpss_d_dzp = { +}, +"tpss-d/dzp": { ("C", -4): -0.05232519599476554, ("C", -3): -0.05232519599476554, ("C", -2): -0.05232519599476554, @@ -2018,8 +4071,8 @@ ("O", 2): -0.062086139036124484, ("O", 3): -0.062086139036124484, ("O", 4): -0.062086139036124484, -} -b97_d_dzp = { +}, +"b97-d/dzp": { ("C", -4): -0.04360822255866748, ("C", -3): -0.04360822255866748, ("C", -2): -0.04360822255866748, @@ -2065,8 +4118,8 @@ ("O", 2): -0.06279149529928618, ("O", 3): -0.06279149529928618, ("O", 4): -0.06279149529928618, -} -revtpss_dzp = { +}, +"revtpss/dzp": { ("C", -4): -0.05338986573470564, ("C", -3): -0.05338986573470564, ("C", -2): -0.05338986573470564, @@ -2112,8 +4165,8 @@ ("O", 2): -0.06221044475610139, ("O", 3): -0.06221044475610139, ("O", 4): -0.06221044475610139, -} -pbesol_dzp = { +}, +"pbesol/dzp": { ("C", -4): -0.04601166723964678, ("C", -3): -0.04601166723964678, ("C", -2): -0.04601166723964678, @@ -2159,8 +4212,8 @@ ("O", 2): -0.05589208195396147, ("O", 3): -0.05589208195396147, ("O", 4): -0.05589208195396147, -} -rge2_dzp = { +}, +"rge2/dzp": { ("C", -4): -0.046900203188955124, ("C", -3): -0.046900203188955124, ("C", -2): -0.046900203188955124, @@ -2206,8 +4259,8 @@ ("O", 2): -0.05717131476040817, ("O", 3): -0.05717131476040817, ("O", 4): -0.05717131476040817, -} -ssb_d_dzp = { +}, +"ssb-d/dzp": { ("C", -4): -0.049069737491330076, ("C", -3): -0.049069737491330076, ("C", -2): -0.049069737491330076, @@ -2253,8 +4306,8 @@ ("O", 2): -0.0639639817562104, ("O", 3): -0.0639639817562104, ("O", 4): -0.0639639817562104, -} -mvs_dzp = { +}, +"mvs/dzp": { ("C", -4): -0.06770771335100388, ("C", -3): -0.06770771335100388, ("C", -2): -0.06770771335100388, @@ -2300,8 +4353,8 @@ ("O", 2): -0.07696037646391969, ("O", 3): -0.07696037646391969, ("O", 4): -0.07696037646391969, -} -mvsx_dzp = { +}, +"mvsx/dzp": { ("C", -4): -0.07769054639098116, ("C", -3): -0.07769054639098116, ("C", -2): -0.07769054639098116, @@ -2347,8 +4400,8 @@ ("O", 2): -0.0856642524200983, ("O", 3): -0.0856642524200983, ("O", 4): -0.0856642524200983, -} -t_mgga_dzp = { +}, +"t-mgga/dzp": { ("C", -4): -0.04613040072206356, ("C", -3): -0.04613040072206356, ("C", -2): -0.04613040072206356, @@ -2394,8 +4447,8 @@ ("O", 2): -0.06060867471746304, ("O", 3): -0.06060867471746304, ("O", 4): -0.06060867471746304, -} -tpssh_dzp = { +}, +"tpssh/dzp": { ("C", -4): -0.066139912976162, ("C", -3): -0.066139912976162, ("C", -2): -0.066139912976162, @@ -2441,8 +4494,8 @@ ("O", 2): -0.08500427915005718, ("O", 3): -0.08500427915005718, ("O", 4): -0.08500427915005718, -} -b3lyp_vwn5__dzp = { +}, +"b3lyp-vwn5/dzp": { ("C", -4): -0.07053424952201914, ("C", -3): -0.07053424952201914, ("C", -2): -0.07053424952201914, @@ -2488,8 +4541,8 @@ ("O", 2): -0.10103676819709655, ("O", 3): -0.10103676819709655, ("O", 4): -0.10103676819709655, -} -o3lyp_vwn5__dzp = { +}, +"o3lyp-vwn5/dzp": { ("C", -4): -0.0656568684061612, ("C", -3): -0.0656568684061612, ("C", -2): -0.0656568684061612, @@ -2535,8 +4588,8 @@ ("O", 2): -0.09135394473399228, ("O", 3): -0.09135394473399228, ("O", 4): -0.09135394473399228, -} -kmlyp_vwn5__dzp = { +}, +"kmlyp-vwn5/dzp": { ("C", -4): -0.12227584281923828, ("C", -3): -0.12227584281923828, ("C", -2): -0.12227584281923828, @@ -2582,8 +4635,8 @@ ("O", 2): -0.18450464562568086, ("O", 3): -0.18450464562568086, ("O", 4): -0.18450464562568086, -} -pbe0_dzp = { +}, +"pbe0/dzp": { ("C", -4): -0.08117707537899022, ("C", -3): -0.08117707537899022, ("C", -2): -0.08117707537899022, @@ -2629,8 +4682,8 @@ ("O", 2): -0.11401790657990801, ("O", 3): -0.11401790657990801, ("O", 4): -0.11401790657990801, -} -b3lyp_vwn5__dzp = { +}, +"b3lyp*-vwn5/dzp": { ("C", -4): -0.06347274561289255, ("C", -3): -0.06347274561289255, ("C", -2): -0.06347274561289255, @@ -2676,8 +4729,8 @@ ("O", 2): -0.08937192085739715, ("O", 3): -0.08937192085739715, ("O", 4): -0.08937192085739715, -} -bhandh_dzp = { +}, +"bhandh/dzp": { ("C", -4): -0.11405794507455551, ("C", -3): -0.11405794507455551, ("C", -2): -0.11405794507455551, @@ -2723,8 +4776,8 @@ ("O", 2): -0.17217586542218763, ("O", 3): -0.17217586542218763, ("O", 4): -0.17217586542218763, -} -bhandhlyp_dzp = { +}, +"bhandhlyp/dzp": { ("C", -4): -0.11321598423993522, ("C", -3): -0.11321598423993522, ("C", -2): -0.11321598423993522, @@ -2770,8 +4823,8 @@ ("O", 2): -0.17160889985671243, ("O", 3): -0.17160889985671243, ("O", 4): -0.17160889985671243, -} -b97_dzp = { +}, +"b97/dzp": { ("C", -4): -0.06898404746821475, ("C", -3): -0.06898404746821475, ("C", -2): -0.06898404746821475, @@ -2817,8 +4870,8 @@ ("O", 2): -0.09995079514151661, ("O", 3): -0.09995079514151661, ("O", 4): -0.09995079514151661, -} -b97_1_dzp = { +}, +"b97-1/dzp": { ("C", -4): -0.07001454275888415, ("C", -3): -0.07001454275888415, ("C", -2): -0.07001454275888415, @@ -2864,8 +4917,8 @@ ("O", 2): -0.10273989762664305, ("O", 3): -0.10273989762664305, ("O", 4): -0.10273989762664305, -} -b97_2_dzp = { +}, +"b97-2/dzp": { ("C", -4): -0.07150721881819264, ("C", -3): -0.07150721881819264, ("C", -2): -0.07150721881819264, @@ -2911,8 +4964,8 @@ ("O", 2): -0.10593579966693395, ("O", 3): -0.10593579966693395, ("O", 4): -0.10593579966693395, -} -mpbe0kcis_dzp = { +}, +"mpbe0kcis/dzp": { ("C", -4): -0.07662975519788758, ("C", -3): -0.07662975519788758, ("C", -2): -0.07662975519788758, @@ -2958,8 +5011,8 @@ ("O", 2): -0.11082255530872609, ("O", 3): -0.11082255530872609, ("O", 4): -0.11082255530872609, -} -mpbe1kcis_dzp = { +}, +"mpbe1kcis/dzp": { ("C", -4): -0.06604979562976557, ("C", -3): -0.06604979562976557, ("C", -2): -0.06604979562976557, @@ -3005,8 +5058,8 @@ ("O", 2): -0.09365902189482433, ("O", 3): -0.09365902189482433, ("O", 4): -0.09365902189482433, -} -b1lyp_vwn5__dzp = { +}, +"b1lyp-vwn5/dzp": { ("C", -4): -0.07748748428617944, ("C", -3): -0.07748748428617944, ("C", -2): -0.07748748428617944, @@ -3052,8 +5105,8 @@ ("O", 2): -0.11300118038099022, ("O", 3): -0.11300118038099022, ("O", 4): -0.11300118038099022, -} -b1pw91_vwn5__dzp = { +}, +"b1pw91-vwn5/dzp": { ("C", -4): -0.08284875273638523, ("C", -3): -0.08284875273638523, ("C", -2): -0.08284875273638523, @@ -3099,8 +5152,8 @@ ("O", 2): -0.11470529486449844, ("O", 3): -0.11470529486449844, ("O", 4): -0.11470529486449844, -} -mpw1pw_dzp = { +}, +"mpw1pw/dzp": { ("C", -4): -0.08229239696576486, ("C", -3): -0.08229239696576486, ("C", -2): -0.08229239696576486, @@ -3146,8 +5199,8 @@ ("O", 2): -0.11440739603879486, ("O", 3): -0.11440739603879486, ("O", 4): -0.11440739603879486, -} -mpw1k_dzp = { +}, +"mpw1k/dzp": { ("C", -4): -0.10786313070324231, ("C", -3): -0.10786313070324231, ("C", -2): -0.10786313070324231, @@ -3193,8 +5246,8 @@ ("O", 2): -0.15620679362420264, ("O", 3): -0.15620679362420264, ("O", 4): -0.15620679362420264, -} -tau_hcth_hybrid_dzp = { +}, +"tau-hcth-hybrid/dzp": { ("C", -4): -0.06456334509297344, ("C", -3): -0.06456334509297344, ("C", -2): -0.06456334509297344, @@ -3240,8 +5293,8 @@ ("O", 2): -0.0928878474222167, ("O", 3): -0.0928878474222167, ("O", 4): -0.0928878474222167, -} -x3lyp_vwn5__dzp = { +}, +"x3lyp-vwn5/dzp": { ("C", -4): -0.07287480906175849, ("C", -3): -0.07287480906175849, ("C", -2): -0.07287480906175849, @@ -3287,8 +5340,8 @@ ("O", 2): -0.1052746975649698, ("O", 3): -0.1052746975649698, ("O", 4): -0.1052746975649698, -} -opbe0_dzp = { +}, +"opbe0/dzp": { ("C", -4): -0.08645922819791411, ("C", -3): -0.08645922819791411, ("C", -2): -0.08645922819791411, @@ -3334,8 +5387,8 @@ ("O", 2): -0.12087552031960586, ("O", 3): -0.12087552031960586, ("O", 4): -0.12087552031960586, -} -m05_dzp = { +}, +"m05/dzp": { ("C", -4): -0.07854401503737585, ("C", -3): -0.07854401503737585, ("C", -2): -0.07854401503737585, @@ -3381,8 +5434,8 @@ ("O", 2): -0.11442225083716594, ("O", 3): -0.11442225083716594, ("O", 4): -0.11442225083716594, -} -m05_2x_dzp = { +}, +"m05-2x/dzp": { ("C", -4): -0.10612401607249126, ("C", -3): -0.10612401607249126, ("C", -2): -0.10612401607249126, @@ -3428,8 +5481,8 @@ ("O", 2): -0.1653496133293137, ("O", 3): -0.1653496133293137, ("O", 4): -0.1653496133293137, -} -m06_dzp = { +}, +"m06/dzp": { ("C", -4): -0.0810596127939404, ("C", -3): -0.0810596127939404, ("C", -2): -0.0810596127939404, @@ -3475,8 +5528,8 @@ ("O", 2): -0.11197458420942548, ("O", 3): -0.11197458420942548, ("O", 4): -0.11197458420942548, -} -m06_2x_dzp = { +}, +"m06-2x/dzp": { ("C", -4): -0.1048584077419508, ("C", -3): -0.1048584077419508, ("C", -2): -0.1048584077419508, @@ -3522,8 +5575,8 @@ ("O", 2): -0.1625396505266592, ("O", 3): -0.1625396505266592, ("O", 4): -0.1625396505266592, -} -b3lyp_d_dzp = { +}, +"b3lyp-d/dzp": { ("C", -4): -0.07053424952201914, ("C", -3): -0.07053424952201914, ("C", -2): -0.07053424952201914, @@ -3569,8 +5622,8 @@ ("O", 2): -0.10103676819709655, ("O", 3): -0.10103676819709655, ("O", 4): -0.10103676819709655, -} -kcis_modified_sz = { +}, +"kcis-modified/sz": { ("C", -4): -0.05600894817872074, ("C", -3): -0.05600894817872074, ("C", -2): -0.05600894817872074, @@ -3616,8 +5669,8 @@ ("O", 2): -0.06114439853070556, ("O", 3): -0.06114439853070556, ("O", 4): -0.06114439853070556, -} -kcis_original_sz = { +}, +"kcis-original/sz": { ("C", -4): -0.058699949006510765, ("C", -3): -0.058699949006510765, ("C", -2): -0.058699949006510765, @@ -3663,8 +5716,8 @@ ("O", 2): -0.06209700030276427, ("O", 3): -0.06209700030276427, ("O", 4): -0.06209700030276427, -} -pkzb_sz = { +}, +"pkzb/sz": { ("C", -4): -0.05939458755682326, ("C", -3): -0.05939458755682326, ("C", -2): -0.05939458755682326, @@ -3710,8 +5763,8 @@ ("O", 2): -0.06386947705053432, ("O", 3): -0.06386947705053432, ("O", 4): -0.06386947705053432, -} -vs98_sz = { +}, +"vs98/sz": { ("C", -4): -0.06667170247182032, ("C", -3): -0.06667170247182032, ("C", -2): -0.06667170247182032, @@ -3757,8 +5810,8 @@ ("O", 2): -0.07730685783482381, ("O", 3): -0.07730685783482381, ("O", 4): -0.07730685783482381, -} -lda_vwn__sz = { +}, +"lda-vwn/sz": { ("C", -4): -0.055822185189603774, ("C", -3): -0.055822185189603774, ("C", -2): -0.055822185189603774, @@ -3804,8 +5857,8 @@ ("O", 2): -0.059561656559320934, ("O", 3): -0.059561656559320934, ("O", 4): -0.059561656559320934, -} -pw91_sz = { +}, +"pw91/sz": { ("C", -4): -0.05845833225927219, ("C", -3): -0.05845833225927219, ("C", -2): -0.05845833225927219, @@ -3851,8 +5904,8 @@ ("O", 2): -0.06166847392200201, ("O", 3): -0.06166847392200201, ("O", 4): -0.06166847392200201, -} -blyp_sz = { +}, +"blyp/sz": { ("C", -4): -0.05542188386616112, ("C", -3): -0.05542188386616112, ("C", -2): -0.05542188386616112, @@ -3898,8 +5951,8 @@ ("O", 2): -0.0615927612612004, ("O", 3): -0.0615927612612004, ("O", 4): -0.0615927612612004, -} -bp_sz = { +}, +"bp/sz": { ("C", -4): -0.059222917810235476, ("C", -3): -0.059222917810235476, ("C", -2): -0.059222917810235476, @@ -3945,8 +5998,8 @@ ("O", 2): -0.062388396332482984, ("O", 3): -0.062388396332482984, ("O", 4): -0.062388396332482984, -} -pbe_sz = { +}, +"pbe/sz": { ("C", -4): -0.05759544506495682, ("C", -3): -0.05759544506495682, ("C", -2): -0.05759544506495682, @@ -3992,8 +6045,8 @@ ("O", 2): -0.061443727113650135, ("O", 3): -0.061443727113650135, ("O", 4): -0.061443727113650135, -} -rpbe_sz = { +}, +"rpbe/sz": { ("C", -4): -0.05844753829162549, ("C", -3): -0.05844753829162549, ("C", -2): -0.05844753829162549, @@ -4039,8 +6092,8 @@ ("O", 2): -0.06219886302311003, ("O", 3): -0.06219886302311003, ("O", 4): -0.06219886302311003, -} -revpbe_sz = { +}, +"revpbe/sz": { ("C", -4): -0.05855932067702163, ("C", -3): -0.05855932067702163, ("C", -2): -0.05855932067702163, @@ -4086,8 +6139,8 @@ ("O", 2): -0.062072701900799804, ("O", 3): -0.062072701900799804, ("O", 4): -0.062072701900799804, -} -olyp_sz = { +}, +"olyp/sz": { ("C", -4): -0.06290017790695183, ("C", -3): -0.06290017790695183, ("C", -2): -0.06290017790695183, @@ -4133,8 +6186,8 @@ ("O", 2): -0.06881901876847843, ("O", 3): -0.06881901876847843, ("O", 4): -0.06881901876847843, -} -ft97_sz = { +}, +"ft97/sz": { ("C", -4): -0.06352488268636153, ("C", -3): -0.06352488268636153, ("C", -2): -0.06352488268636153, @@ -4180,8 +6233,8 @@ ("O", 2): -0.06679371420861797, ("O", 3): -0.06679371420861797, ("O", 4): -0.06679371420861797, -} -blap3_sz = { +}, +"blap3/sz": { ("C", -4): -0.06551253483584943, ("C", -3): -0.06551253483584943, ("C", -2): -0.06551253483584943, @@ -4227,8 +6280,8 @@ ("O", 2): -0.060371433441105564, ("O", 3): -0.060371433441105564, ("O", 4): -0.060371433441105564, -} -hcth_93_sz = { +}, +"hcth-93/sz": { ("C", -4): -0.06470862571847072, ("C", -3): -0.06470862571847072, ("C", -2): -0.06470862571847072, @@ -4274,8 +6327,8 @@ ("O", 2): -0.06998895739275873, ("O", 3): -0.06998895739275873, ("O", 4): -0.06998895739275873, -} -hcth_120_sz = { +}, +"hcth-120/sz": { ("C", -4): -0.06532787066907912, ("C", -3): -0.06532787066907912, ("C", -2): -0.06532787066907912, @@ -4321,8 +6374,8 @@ ("O", 2): -0.07167953774483984, ("O", 3): -0.07167953774483984, ("O", 4): -0.07167953774483984, -} -hcth_147_sz = { +}, +"hcth-147/sz": { ("C", -4): -0.06511981146796202, ("C", -3): -0.06511981146796202, ("C", -2): -0.06511981146796202, @@ -4368,8 +6421,8 @@ ("O", 2): -0.07119799335843859, ("O", 3): -0.07119799335843859, ("O", 4): -0.07119799335843859, -} -hcth_407_sz = { +}, +"hcth-407/sz": { ("C", -4): -0.06643090236017647, ("C", -3): -0.06643090236017647, ("C", -2): -0.06643090236017647, @@ -4415,8 +6468,8 @@ ("O", 2): -0.07147065396292933, ("O", 3): -0.07147065396292933, ("O", 4): -0.07147065396292933, -} -bmtau1_sz = { +}, +"bmtau1/sz": { ("C", -4): -0.06556321897061894, ("C", -3): -0.06556321897061894, ("C", -2): -0.06556321897061894, @@ -4462,8 +6515,8 @@ ("O", 2): -0.06069965106772216, ("O", 3): -0.06069965106772216, ("O", 4): -0.06069965106772216, -} -bop_sz = { +}, +"bop/sz": { ("C", -4): -0.05496856920056565, ("C", -3): -0.05496856920056565, ("C", -2): -0.05496856920056565, @@ -4509,8 +6562,8 @@ ("O", 2): -0.059247398723923476, ("O", 3): -0.059247398723923476, ("O", 4): -0.059247398723923476, -} -pkzbx_kciscor_sz = { +}, +"pkzbx-kciscor/sz": { ("C", -4): -0.05852246733240348, ("C", -3): -0.05852246733240348, ("C", -2): -0.05852246733240348, @@ -4556,8 +6609,8 @@ ("O", 2): -0.06224315781065872, ("O", 3): -0.06224315781065872, ("O", 4): -0.06224315781065872, -} -vs98_x_xc__sz = { +}, +"vs98-x(xc)/sz": { ("C", -4): -0.09626113207887672, ("C", -3): -0.09626113207887672, ("C", -2): -0.09626113207887672, @@ -4603,8 +6656,8 @@ ("O", 2): -0.08981207112994773, ("O", 3): -0.08981207112994773, ("O", 4): -0.08981207112994773, -} -vs98_x_only_sz = { +}, +"vs98-x-only/sz": { ("C", -4): -0.07133121623358668, ("C", -3): -0.07133121623358668, ("C", -2): -0.07133121623358668, @@ -4650,8 +6703,8 @@ ("O", 2): -0.07902328656777043, ("O", 3): -0.07902328656777043, ("O", 4): -0.07902328656777043, -} -becke00_sz = { +}, +"becke00/sz": { ("C", -4): -0.06981151176236489, ("C", -3): -0.06981151176236489, ("C", -2): -0.06981151176236489, @@ -4697,8 +6750,8 @@ ("O", 2): -0.08119694570712557, ("O", 3): -0.08119694570712557, ("O", 4): -0.08119694570712557, -} -becke00x_xc__sz = { +}, +"becke00x(xc)/sz": { ("C", -4): -0.09130753700501586, ("C", -3): -0.09130753700501586, ("C", -2): -0.09130753700501586, @@ -4744,8 +6797,8 @@ ("O", 2): -0.09422733010699981, ("O", 3): -0.09422733010699981, ("O", 4): -0.09422733010699981, -} -becke00_x_only_sz = { +}, +"becke00-x-only/sz": { ("C", -4): -0.1341180184708662, ("C", -3): -0.1341180184708662, ("C", -2): -0.1341180184708662, @@ -4791,8 +6844,8 @@ ("O", 2): -0.14643761207332068, ("O", 3): -0.14643761207332068, ("O", 4): -0.14643761207332068, -} -becke88x_br89c_sz = { +}, +"becke88x+br89c/sz": { ("C", -4): -0.06456548084469167, ("C", -3): -0.06456548084469167, ("C", -2): -0.06456548084469167, @@ -4838,8 +6891,8 @@ ("O", 2): -0.07356906443446973, ("O", 3): -0.07356906443446973, ("O", 4): -0.07356906443446973, -} -olap3_sz = { +}, +"olap3/sz": { ("C", -4): -0.07299082887664014, ("C", -3): -0.07299082887664014, ("C", -2): -0.07299082887664014, @@ -4885,8 +6938,8 @@ ("O", 2): -0.06759769094838361, ("O", 3): -0.06759769094838361, ("O", 4): -0.06759769094838361, -} -tpss_sz = { +}, +"tpss/sz": { ("C", -4): -0.06674299375451526, ("C", -3): -0.06674299375451526, ("C", -2): -0.06674299375451526, @@ -4932,8 +6985,8 @@ ("O", 2): -0.06809990357107168, ("O", 3): -0.06809990357107168, ("O", 4): -0.06809990357107168, -} -mpbe_sz = { +}, +"mpbe/sz": { ("C", -4): -0.05767069794424134, ("C", -3): -0.05767069794424134, ("C", -2): -0.05767069794424134, @@ -4979,8 +7032,8 @@ ("O", 2): -0.06157945459324057, ("O", 3): -0.06157945459324057, ("O", 4): -0.06157945459324057, -} -opbe_sz = { +}, +"opbe/sz": { ("C", -4): -0.06642167062732236, ("C", -3): -0.06642167062732236, ("C", -2): -0.06642167062732236, @@ -5026,8 +7079,8 @@ ("O", 2): -0.06913169746073038, ("O", 3): -0.06913169746073038, ("O", 4): -0.06913169746073038, -} -operdew_sz = { +}, +"operdew/sz": { ("C", -4): -0.06670121185102619, ("C", -3): -0.06670121185102619, ("C", -2): -0.06670121185102619, @@ -5073,8 +7126,8 @@ ("O", 2): -0.06961465383976104, ("O", 3): -0.06961465383976104, ("O", 4): -0.06961465383976104, -} -mpbekcis_sz = { +}, +"mpbekcis/sz": { ("C", -4): -0.05276050536655051, ("C", -3): -0.05276050536655051, ("C", -2): -0.05276050536655051, @@ -5120,8 +7173,8 @@ ("O", 2): -0.058108003137434944, ("O", 3): -0.058108003137434944, ("O", 4): -0.058108003137434944, -} -mpw_sz = { +}, +"mpw/sz": { ("C", -4): -0.058600915133356184, ("C", -3): -0.058600915133356184, ("C", -2): -0.058600915133356184, @@ -5167,8 +7220,8 @@ ("O", 2): -0.06162907827183464, ("O", 3): -0.06162907827183464, ("O", 4): -0.06162907827183464, -} -tau_hcth_sz = { +}, +"tau-hcth/sz": { ("C", -4): -0.06960155371021706, ("C", -3): -0.06960155371021706, ("C", -2): -0.06960155371021706, @@ -5214,8 +7267,8 @@ ("O", 2): -0.0738942651603772, ("O", 3): -0.0738942651603772, ("O", 4): -0.0738942651603772, -} -xlyp_sz = { +}, +"xlyp/sz": { ("C", -4): -0.055087796391453274, ("C", -3): -0.055087796391453274, ("C", -2): -0.055087796391453274, @@ -5261,8 +7314,8 @@ ("O", 2): -0.06142474979717972, ("O", 3): -0.06142474979717972, ("O", 4): -0.06142474979717972, -} -kt1_sz = { +}, +"kt1/sz": { ("C", -4): -0.06448997774677331, ("C", -3): -0.06448997774677331, ("C", -2): -0.06448997774677331, @@ -5308,8 +7361,8 @@ ("O", 2): -0.06967962407380919, ("O", 3): -0.06967962407380919, ("O", 4): -0.06967962407380919, -} -kt2_sz = { +}, +"kt2/sz": { ("C", -4): -0.07680022674089872, ("C", -3): -0.07680022674089872, ("C", -2): -0.07680022674089872, @@ -5355,8 +7408,8 @@ ("O", 2): -0.08036016775490681, ("O", 3): -0.08036016775490681, ("O", 4): -0.08036016775490681, -} -m06_l_sz = { +}, +"m06-l/sz": { ("C", -4): -0.07677202684582479, ("C", -3): -0.07677202684582479, ("C", -2): -0.07677202684582479, @@ -5402,8 +7455,8 @@ ("O", 2): -0.07927427091002523, ("O", 3): -0.07927427091002523, ("O", 4): -0.07927427091002523, -} -blyp_d_sz = { +}, +"blyp-d/sz": { ("C", -4): -0.05542188386616112, ("C", -3): -0.05542188386616112, ("C", -2): -0.05542188386616112, @@ -5449,8 +7502,8 @@ ("O", 2): -0.0615927612612004, ("O", 3): -0.0615927612612004, ("O", 4): -0.0615927612612004, -} -bp86_d_sz = { +}, +"bp86-d/sz": { ("C", -4): -0.059222917810235476, ("C", -3): -0.059222917810235476, ("C", -2): -0.059222917810235476, @@ -5496,8 +7549,8 @@ ("O", 2): -0.062388396332482984, ("O", 3): -0.062388396332482984, ("O", 4): -0.062388396332482984, -} -pbe_d_sz = { +}, +"pbe-d/sz": { ("C", -4): -0.05759544506495682, ("C", -3): -0.05759544506495682, ("C", -2): -0.05759544506495682, @@ -5543,8 +7596,8 @@ ("O", 2): -0.061443727113650135, ("O", 3): -0.061443727113650135, ("O", 4): -0.061443727113650135, -} -tpss_d_sz = { +}, +"tpss-d/sz": { ("C", -4): -0.06674299375451526, ("C", -3): -0.06674299375451526, ("C", -2): -0.06674299375451526, @@ -5590,8 +7643,8 @@ ("O", 2): -0.06809990357107168, ("O", 3): -0.06809990357107168, ("O", 4): -0.06809990357107168, -} -b97_d_sz = { +}, +"b97-d/sz": { ("C", -4): -0.06362650909033363, ("C", -3): -0.06362650909033363, ("C", -2): -0.06362650909033363, @@ -5637,8 +7690,8 @@ ("O", 2): -0.0693205251798684, ("O", 3): -0.0693205251798684, ("O", 4): -0.0693205251798684, -} -revtpss_sz = { +}, +"revtpss/sz": { ("C", -4): -0.06849967630728285, ("C", -3): -0.06849967630728285, ("C", -2): -0.06849967630728285, @@ -5684,8 +7737,8 @@ ("O", 2): -0.06845714881194581, ("O", 3): -0.06845714881194581, ("O", 4): -0.06845714881194581, -} -pbesol_sz = { +}, +"pbesol/sz": { ("C", -4): -0.05851507062072091, ("C", -3): -0.05851507062072091, ("C", -2): -0.05851507062072091, @@ -5731,8 +7784,8 @@ ("O", 2): -0.0618102652271888, ("O", 3): -0.0618102652271888, ("O", 4): -0.0618102652271888, -} -rge2_sz = { +}, +"rge2/sz": { ("C", -4): -0.059918245714942156, ("C", -3): -0.059918245714942156, ("C", -2): -0.059918245714942156, @@ -5778,8 +7831,8 @@ ("O", 2): -0.06284234937751862, ("O", 3): -0.06284234937751862, ("O", 4): -0.06284234937751862, -} -ssb_d_sz = { +}, +"ssb-d/sz": { ("C", -4): -0.06509606272527764, ("C", -3): -0.06509606272527764, ("C", -2): -0.06509606272527764, @@ -5825,8 +7878,8 @@ ("O", 2): -0.07038684185806265, ("O", 3): -0.07038684185806265, ("O", 4): -0.07038684185806265, -} -mvs_sz = { +}, +"mvs/sz": { ("C", -4): -0.08263343621368044, ("C", -3): -0.08263343621368044, ("C", -2): -0.08263343621368044, @@ -5872,8 +7925,8 @@ ("O", 2): -0.08758220473737735, ("O", 3): -0.08758220473737735, ("O", 4): -0.08758220473737735, -} -mvsx_sz = { +}, +"mvsx/sz": { ("C", -4): -0.09491607987598169, ("C", -3): -0.09491607987598169, ("C", -2): -0.09491607987598169, @@ -5919,8 +7972,8 @@ ("O", 2): -0.09713093406190433, ("O", 3): -0.09713093406190433, ("O", 4): -0.09713093406190433, -} -t_mgga_sz = { +}, +"t-mgga/sz": { ("C", -4): -0.06139572045570509, ("C", -3): -0.06139572045570509, ("C", -2): -0.06139572045570509, @@ -5966,8 +8019,8 @@ ("O", 2): -0.057502256660407855, ("O", 3): -0.057502256660407855, ("O", 4): -0.057502256660407855, -} -tpssh_sz = { +}, +"tpssh/sz": { ("C", -4): -0.08385955135406148, ("C", -3): -0.08385955135406148, ("C", -2): -0.08385955135406148, @@ -6013,8 +8066,8 @@ ("O", 2): -0.0929663387931395, ("O", 3): -0.0929663387931395, ("O", 4): -0.0929663387931395, -} -b3lyp_vwn5__sz = { +}, +"b3lyp-vwn5/sz": { ("C", -4): -0.09085004123191207, ("C", -3): -0.09085004123191207, ("C", -2): -0.09085004123191207, @@ -6060,8 +8113,8 @@ ("O", 2): -0.11185577925329514, ("O", 3): -0.11185577925329514, ("O", 4): -0.11185577925329514, -} -o3lyp_vwn5__sz = { +}, +"o3lyp-vwn5/sz": { ("C", -4): -0.08507783031258097, ("C", -3): -0.08507783031258097, ("C", -2): -0.08507783031258097, @@ -6107,8 +8160,8 @@ ("O", 2): -0.09948417307297532, ("O", 3): -0.09948417307297532, ("O", 4): -0.09948417307297532, -} -kmlyp_vwn5__sz = { +}, +"kmlyp-vwn5/sz": { ("C", -4): -0.15443637701646606, ("C", -3): -0.15443637701646606, ("C", -2): -0.15443637701646606, @@ -6154,8 +8207,8 @@ ("O", 2): -0.20177209267588755, ("O", 3): -0.20177209267588755, ("O", 4): -0.20177209267588755, -} -pbe0_sz = { +}, +"pbe0/sz": { ("C", -4): -0.10235799823588072, ("C", -3): -0.10235799823588072, ("C", -2): -0.10235799823588072, @@ -6201,8 +8254,8 @@ ("O", 2): -0.125039786141921, ("O", 3): -0.125039786141921, ("O", 4): -0.125039786141921, -} -b3lyp_vwn5__sz = { +}, +"b3lyp*-vwn5/sz": { ("C", -4): -0.08205054358978357, ("C", -3): -0.08205054358978357, ("C", -2): -0.08205054358978357, @@ -6248,8 +8301,8 @@ ("O", 2): -0.0992212788926289, ("O", 3): -0.0992212788926289, ("O", 4): -0.0992212788926289, -} -bhandh_sz = { +}, +"bhandh/sz": { ("C", -4): -0.14512918861434698, ("C", -3): -0.14512918861434698, ("C", -2): -0.14512918861434698, @@ -6295,8 +8348,8 @@ ("O", 2): -0.18917028093149416, ("O", 3): -0.18917028093149416, ("O", 4): -0.18917028093149416, -} -bhandhlyp_sz = { +}, +"bhandhlyp/sz": { ("C", -4): -0.14427302444722154, ("C", -3): -0.14427302444722154, ("C", -2): -0.14427302444722154, @@ -6342,8 +8395,8 @@ ("O", 2): -0.188554022897841, ("O", 3): -0.188554022897841, ("O", 4): -0.188554022897841, -} -b97_sz = { +}, +"b97/sz": { ("C", -4): -0.09005863209860887, ("C", -3): -0.09005863209860887, ("C", -2): -0.09005863209860887, @@ -6389,8 +8442,8 @@ ("O", 2): -0.10920136806817125, ("O", 3): -0.10920136806817125, ("O", 4): -0.10920136806817125, -} -b97_1_sz = { +}, +"b97-1/sz": { ("C", -4): -0.09178151913516285, ("C", -3): -0.09178151913516285, ("C", -2): -0.09178151913516285, @@ -6436,8 +8489,8 @@ ("O", 2): -0.11240778200318177, ("O", 3): -0.11240778200318177, ("O", 4): -0.11240778200318177, -} -b97_2_sz = { +}, +"b97-2/sz": { ("C", -4): -0.09495631564087156, ("C", -3): -0.09495631564087156, ("C", -2): -0.09495631564087156, @@ -6483,8 +8536,8 @@ ("O", 2): -0.11608713110283185, ("O", 3): -0.11608713110283185, ("O", 4): -0.11608713110283185, -} -mpbe0kcis_sz = { +}, +"mpbe0kcis/sz": { ("C", -4): -0.0975042453176533, ("C", -3): -0.0975042453176533, ("C", -2): -0.0975042453176533, @@ -6530,8 +8583,8 @@ ("O", 2): -0.12167013029488948, ("O", 3): -0.12167013029488948, ("O", 4): -0.12167013029488948, -} -mpbe1kcis_sz = { +}, +"mpbe1kcis/sz": { ("C", -4): -0.0844390732513139, ("C", -3): -0.0844390732513139, ("C", -2): -0.0844390732513139, @@ -6577,8 +8630,8 @@ ("O", 2): -0.10310998916597112, ("O", 3): -0.10310998916597112, ("O", 4): -0.10310998916597112, -} -b1lyp_vwn5__sz = { +}, +"b1lyp-vwn5/sz": { ("C", -4): -0.09984745415852879, ("C", -3): -0.09984745415852879, ("C", -2): -0.09984745415852879, @@ -6624,8 +8677,8 @@ ("O", 2): -0.1250733920795207, ("O", 3): -0.1250733920795207, ("O", 4): -0.1250733920795207, -} -b1pw91_vwn5__sz = { +}, +"b1pw91-vwn5/sz": { ("C", -4): -0.10350619885910106, ("C", -3): -0.10350619885910106, ("C", -2): -0.10350619885910106, @@ -6671,8 +8724,8 @@ ("O", 2): -0.12538820518214144, ("O", 3): -0.12538820518214144, ("O", 4): -0.12538820518214144, -} -mpw1pw_sz = { +}, +"mpw1pw/sz": { ("C", -4): -0.1031464137822307, ("C", -3): -0.1031464137822307, ("C", -2): -0.1031464137822307, @@ -6718,8 +8771,8 @@ ("O", 2): -0.12517933311223284, ("O", 3): -0.12517933311223284, ("O", 4): -0.12517933311223284, -} -mpw1k_sz = { +}, +"mpw1k/sz": { ("C", -4): -0.13486280882396307, ("C", -3): -0.13486280882396307, ("C", -2): -0.13486280882396307, @@ -6765,8 +8818,8 @@ ("O", 2): -0.17042711455903733, ("O", 3): -0.17042711455903733, ("O", 4): -0.17042711455903733, -} -tau_hcth_hybrid_sz = { +}, +"tau-hcth-hybrid/sz": { ("C", -4): -0.0862106969192084, ("C", -3): -0.0862106969192084, ("C", -2): -0.0862106969192084, @@ -6812,8 +8865,8 @@ ("O", 2): -0.10144933104943181, ("O", 3): -0.10144933104943181, ("O", 4): -0.10144933104943181, -} -x3lyp_vwn5__sz = { +}, +"x3lyp-vwn5/sz": { ("C", -4): -0.09401304574350948, ("C", -3): -0.09401304574350948, ("C", -2): -0.09401304574350948, @@ -6859,8 +8912,8 @@ ("O", 2): -0.11657700020526406, ("O", 3): -0.11657700020526406, ("O", 4): -0.11657700020526406, -} -opbe0_sz = { +}, +"opbe0/sz": { ("C", -4): -0.10897766740581741, ("C", -3): -0.10897766740581741, ("C", -2): -0.10897766740581741, @@ -6906,8 +8959,8 @@ ("O", 2): -0.13080576390223117, ("O", 3): -0.13080576390223117, ("O", 4): -0.13080576390223117, -} -m05_sz = { +}, +"m05/sz": { ("C", -4): -0.10297246001152396, ("C", -3): -0.10297246001152396, ("C", -2): -0.10297246001152396, @@ -6953,8 +9006,8 @@ ("O", 2): -0.12242396370993425, ("O", 3): -0.12242396370993425, ("O", 4): -0.12242396370993425, -} -m05_2x_sz = { +}, +"m05-2x/sz": { ("C", -4): -0.1347831504312447, ("C", -3): -0.1347831504312447, ("C", -2): -0.1347831504312447, @@ -7000,8 +9053,8 @@ ("O", 2): -0.18192278293885453, ("O", 3): -0.18192278293885453, ("O", 4): -0.18192278293885453, -} -m06_sz = { +}, +"m06/sz": { ("C", -4): -0.10343943165778152, ("C", -3): -0.10343943165778152, ("C", -2): -0.10343943165778152, @@ -7047,8 +9100,8 @@ ("O", 2): -0.11968431314084861, ("O", 3): -0.11968431314084861, ("O", 4): -0.11968431314084861, -} -m06_2x_sz = { +}, +"m06-2x/sz": { ("C", -4): -0.13194172778396177, ("C", -3): -0.13194172778396177, ("C", -2): -0.13194172778396177, @@ -7094,8 +9147,8 @@ ("O", 2): -0.1750244189477417, ("O", 3): -0.1750244189477417, ("O", 4): -0.1750244189477417, -} -b3lyp_d_sz = { +}, +"b3lyp-d/sz": { ("C", -4): -0.09085004123191207, ("C", -3): -0.09085004123191207, ("C", -2): -0.09085004123191207, @@ -7141,8 +9194,8 @@ ("O", 2): -0.11185577925329514, ("O", 3): -0.11185577925329514, ("O", 4): -0.11185577925329514, -} -kcis_modified_tzp = { +}, +"kcis-modified/tzp": { ("C", -4): -0.043832297736812555, ("C", -3): -0.043832297736812555, ("C", -2): -0.043832297736812555, @@ -7188,8 +9241,8 @@ ("O", 2): -0.05735380000238259, ("O", 3): -0.05735380000238259, ("O", 4): -0.05735380000238259, -} -kcis_original_tzp = { +}, +"kcis-original/tzp": { ("C", -4): -0.047130329312066906, ("C", -3): -0.047130329312066906, ("C", -2): -0.047130329312066906, @@ -7235,8 +9288,8 @@ ("O", 2): -0.05813882523838613, ("O", 3): -0.05813882523838613, ("O", 4): -0.05813882523838613, -} -pkzb_tzp = { +}, +"pkzb/tzp": { ("C", -4): -0.0476678714034999, ("C", -3): -0.0476678714034999, ("C", -2): -0.0476678714034999, @@ -7282,8 +9335,8 @@ ("O", 2): -0.05998043014625424, ("O", 3): -0.05998043014625424, ("O", 4): -0.05998043014625424, -} -vs98_tzp = { +}, +"vs98/tzp": { ("C", -4): -0.050157895855059295, ("C", -3): -0.050157895855059295, ("C", -2): -0.050157895855059295, @@ -7329,8 +9382,8 @@ ("O", 2): -0.07135879593277407, ("O", 3): -0.07135879593277407, ("O", 4): -0.07135879593277407, -} -lda_vwn__tzp = { +}, +"lda-vwn/tzp": { ("C", -4): -0.04405110678804171, ("C", -3): -0.04405110678804171, ("C", -2): -0.04405110678804171, @@ -7376,8 +9429,8 @@ ("O", 2): -0.054188776921559836, ("O", 3): -0.054188776921559836, ("O", 4): -0.054188776921559836, -} -pw91_tzp = { +}, +"pw91/tzp": { ("C", -4): -0.0464339078180159, ("C", -3): -0.0464339078180159, ("C", -2): -0.0464339078180159, @@ -7423,8 +9476,8 @@ ("O", 2): -0.05611517114471261, ("O", 3): -0.05611517114471261, ("O", 4): -0.05611517114471261, -} -blyp_tzp = { +}, +"blyp/tzp": { ("C", -4): -0.04197163987873969, ("C", -3): -0.04197163987873969, ("C", -2): -0.04197163987873969, @@ -7470,8 +9523,8 @@ ("O", 2): -0.054814206595611745, ("O", 3): -0.054814206595611745, ("O", 4): -0.054814206595611745, -} -bp_tzp = { +}, +"bp/tzp": { ("C", -4): -0.0472630340955836, ("C", -3): -0.0472630340955836, ("C", -2): -0.0472630340955836, @@ -7517,8 +9570,8 @@ ("O", 2): -0.05699933738175516, ("O", 3): -0.05699933738175516, ("O", 4): -0.05699933738175516, -} -pbe_tzp = { +}, +"pbe/tzp": { ("C", -4): -0.045446974864596895, ("C", -3): -0.045446974864596895, ("C", -2): -0.045446974864596895, @@ -7564,8 +9617,8 @@ ("O", 2): -0.05574209944295062, ("O", 3): -0.05574209944295062, ("O", 4): -0.05574209944295062, -} -rpbe_tzp = { +}, +"rpbe/tzp": { ("C", -4): -0.045878102349788376, ("C", -3): -0.045878102349788376, ("C", -2): -0.045878102349788376, @@ -7611,8 +9664,8 @@ ("O", 2): -0.05693859794026894, ("O", 3): -0.05693859794026894, ("O", 4): -0.05693859794026894, -} -revpbe_tzp = { +}, +"revpbe/tzp": { ("C", -4): -0.04630669242811234, ("C", -3): -0.04630669242811234, ("C", -2): -0.04630669242811234, @@ -7658,8 +9711,8 @@ ("O", 2): -0.05677206911205704, ("O", 3): -0.05677206911205704, ("O", 4): -0.05677206911205704, -} -olyp_tzp = { +}, +"olyp/tzp": { ("C", -4): -0.04796836714421248, ("C", -3): -0.04796836714421248, ("C", -2): -0.04796836714421248, @@ -7705,8 +9758,8 @@ ("O", 2): -0.06400829341536272, ("O", 3): -0.06400829341536272, ("O", 4): -0.06400829341536272, -} -ft97_tzp = { +}, +"ft97/tzp": { ("C", -4): -0.046272448221320366, ("C", -3): -0.046272448221320366, ("C", -2): -0.046272448221320366, @@ -7752,8 +9805,8 @@ ("O", 2): -0.058994949936763394, ("O", 3): -0.058994949936763394, ("O", 4): -0.058994949936763394, -} -blap3_tzp = { +}, +"blap3/tzp": { ("C", -4): -0.050929049233568724, ("C", -3): -0.050929049233568724, ("C", -2): -0.050929049233568724, @@ -7799,8 +9852,8 @@ ("O", 2): -0.055312045816404296, ("O", 3): -0.055312045816404296, ("O", 4): -0.055312045816404296, -} -hcth_93_tzp = { +}, +"hcth-93/tzp": { ("C", -4): -0.04860884867373192, ("C", -3): -0.04860884867373192, ("C", -2): -0.04860884867373192, @@ -7846,8 +9899,8 @@ ("O", 2): -0.06591360507592077, ("O", 3): -0.06591360507592077, ("O", 4): -0.06591360507592077, -} -hcth_120_tzp = { +}, +"hcth-120/tzp": { ("C", -4): -0.04715650049510869, ("C", -3): -0.04715650049510869, ("C", -2): -0.04715650049510869, @@ -7893,8 +9946,8 @@ ("O", 2): -0.06683301354254496, ("O", 3): -0.06683301354254496, ("O", 4): -0.06683301354254496, -} -hcth_147_tzp = { +}, +"hcth-147/tzp": { ("C", -4): -0.047347063736688524, ("C", -3): -0.047347063736688524, ("C", -2): -0.047347063736688524, @@ -7940,8 +9993,8 @@ ("O", 2): -0.06623660960853629, ("O", 3): -0.06623660960853629, ("O", 4): -0.06623660960853629, -} -hcth_407_tzp = { +}, +"hcth-407/tzp": { ("C", -4): -0.04884007193617041, ("C", -3): -0.04884007193617041, ("C", -2): -0.04884007193617041, @@ -7987,8 +10040,8 @@ ("O", 2): -0.06702267572803809, ("O", 3): -0.06702267572803809, ("O", 4): -0.06702267572803809, -} -bmtau1_tzp = { +}, +"bmtau1/tzp": { ("C", -4): -0.05100452308271922, ("C", -3): -0.05100452308271922, ("C", -2): -0.05100452308271922, @@ -8034,8 +10087,8 @@ ("O", 2): -0.05555921882260736, ("O", 3): -0.05555921882260736, ("O", 4): -0.05555921882260736, -} -bop_tzp = { +}, +"bop/tzp": { ("C", -4): -0.043179960916187476, ("C", -3): -0.043179960916187476, ("C", -2): -0.043179960916187476, @@ -8081,8 +10134,8 @@ ("O", 2): -0.05387984328064723, ("O", 3): -0.05387984328064723, ("O", 4): -0.05387984328064723, -} -pkzbx_kciscor_tzp = { +}, +"pkzbx-kciscor/tzp": { ("C", -4): -0.04657426294218404, ("C", -3): -0.04657426294218404, ("C", -2): -0.04657426294218404, @@ -8128,8 +10181,8 @@ ("O", 2): -0.058425302866740456, ("O", 3): -0.058425302866740456, ("O", 4): -0.058425302866740456, -} -vs98_x_xc__tzp = { +}, +"vs98-x(xc)/tzp": { ("C", -4): -0.07848619137722489, ("C", -3): -0.07848619137722489, ("C", -2): -0.07848619137722489, @@ -8175,8 +10228,8 @@ ("O", 2): -0.0857123705680697, ("O", 3): -0.0857123705680697, ("O", 4): -0.0857123705680697, -} -vs98_x_only_tzp = { +}, +"vs98-x-only/tzp": { ("C", -4): -0.052518041716993716, ("C", -3): -0.052518041716993716, ("C", -2): -0.052518041716993716, @@ -8222,8 +10275,8 @@ ("O", 2): -0.07216323815754816, ("O", 3): -0.07216323815754816, ("O", 4): -0.07216323815754816, -} -becke00_tzp = { +}, +"becke00/tzp": { ("C", -4): -0.052776607403089225, ("C", -3): -0.052776607403089225, ("C", -2): -0.052776607403089225, @@ -8269,8 +10322,8 @@ ("O", 2): -0.07364201524940392, ("O", 3): -0.07364201524940392, ("O", 4): -0.07364201524940392, -} -becke00x_xc__tzp = { +}, +"becke00x(xc)/tzp": { ("C", -4): -0.06898668896012466, ("C", -3): -0.06898668896012466, ("C", -2): -0.06898668896012466, @@ -8316,8 +10369,8 @@ ("O", 2): -0.08558629820634375, ("O", 3): -0.08558629820634375, ("O", 4): -0.08558629820634375, -} -becke00_x_only_tzp = { +}, +"becke00-x-only/tzp": { ("C", -4): -0.09800443433646194, ("C", -3): -0.09800443433646194, ("C", -2): -0.09800443433646194, @@ -8363,8 +10416,8 @@ ("O", 2): -0.13727407216106274, ("O", 3): -0.13727407216106274, ("O", 4): -0.13727407216106274, -} -becke88x_br89c_tzp = { +}, +"becke88x+br89c/tzp": { ("C", -4): -0.04943676817043636, ("C", -3): -0.04943676817043636, ("C", -2): -0.04943676817043636, @@ -8410,8 +10463,8 @@ ("O", 2): -0.06601605208441201, ("O", 3): -0.06601605208441201, ("O", 4): -0.06601605208441201, -} -olap3_tzp = { +}, +"olap3/tzp": { ("C", -4): -0.05692577649904152, ("C", -3): -0.05692577649904152, ("C", -2): -0.05692577649904152, @@ -8457,8 +10510,7 @@ ("O", 2): -0.06450613263615528, ("O", 3): -0.06450613263615528, ("O", 4): -0.06450613263615528, -} -tpss_tzp = { +},"tpss/tzp": { ("C", -4): -0.05308096106326622, ("C", -3): -0.05308096106326622, ("C", -2): -0.05308096106326622, @@ -8504,8 +10556,7 @@ ("O", 2): -0.06279012725881958, ("O", 3): -0.06279012725881958, ("O", 4): -0.06279012725881958, -} -mpbe_tzp = { +},"mpbe/tzp": { ("C", -4): -0.04540032672169988, ("C", -3): -0.04540032672169988, ("C", -2): -0.04540032672169988, @@ -8551,8 +10602,7 @@ ("O", 2): -0.05597287821525575, ("O", 3): -0.05597287821525575, ("O", 4): -0.05597287821525575, -} -opbe_tzp = { +},"opbe/tzp": { ("C", -4): -0.0534690354205329, ("C", -3): -0.0534690354205329, ("C", -2): -0.0534690354205329, @@ -8598,8 +10648,7 @@ ("O", 2): -0.06577066055932533, ("O", 3): -0.06577066055932533, ("O", 4): -0.06577066055932533, -} -operdew_tzp = { +},"operdew/tzp": { ("C", -4): -0.05325976136105639, ("C", -3): -0.05325976136105639, ("C", -2): -0.05325976136105639, @@ -8645,8 +10694,7 @@ ("O", 2): -0.06619342420150613, ("O", 3): -0.06619342420150613, ("O", 4): -0.06619342420150613, -} -mpbekcis_tzp = { +},"mpbekcis/tzp": { ("C", -4): -0.040810656004164475, ("C", -3): -0.040810656004164475, ("C", -2): -0.040810656004164475, @@ -8692,8 +10740,7 @@ ("O", 2): -0.05256401132449047, ("O", 3): -0.05256401132449047, ("O", 4): -0.05256401132449047, -} -mpw_tzp = { +},"mpw/tzp": { ("C", -4): -0.04689545630024878, ("C", -3): -0.04689545630024878, ("C", -2): -0.04689545630024878, @@ -8739,8 +10786,7 @@ ("O", 2): -0.05618033658736744, ("O", 3): -0.05618033658736744, ("O", 4): -0.05618033658736744, -} -tau_hcth_tzp = { +},"tau-hcth/tzp": { ("C", -4): -0.0501154365223239, ("C", -3): -0.0501154365223239, ("C", -2): -0.0501154365223239, @@ -8786,8 +10832,7 @@ ("O", 2): -0.07017081906158597, ("O", 3): -0.07017081906158597, ("O", 4): -0.07017081906158597, -} -xlyp_tzp = { +},"xlyp/tzp": { ("C", -4): -0.04143055385386148, ("C", -3): -0.04143055385386148, ("C", -2): -0.04143055385386148, @@ -8833,8 +10878,7 @@ ("O", 2): -0.05457056559770605, ("O", 3): -0.05457056559770605, ("O", 4): -0.05457056559770605, -} -kt1_tzp = { +},"kt1/tzp": { ("C", -4): -0.04951485726147177, ("C", -3): -0.04951485726147177, ("C", -2): -0.04951485726147177, @@ -8880,8 +10924,7 @@ ("O", 2): -0.06538371224838474, ("O", 3): -0.06538371224838474, ("O", 4): -0.06538371224838474, -} -kt2_tzp = { +},"kt2/tzp": { ("C", -4): -0.060780852934715475, ("C", -3): -0.060780852934715475, ("C", -2): -0.060780852934715475, @@ -8927,8 +10970,7 @@ ("O", 2): -0.076165855741661, ("O", 3): -0.076165855741661, ("O", 4): -0.076165855741661, -} -m06_l_tzp = { +},"m06-l/tzp": { ("C", -4): -0.058162215697445084, ("C", -3): -0.058162215697445084, ("C", -2): -0.058162215697445084, @@ -8974,8 +11016,7 @@ ("O", 2): -0.07546171504244527, ("O", 3): -0.07546171504244527, ("O", 4): -0.07546171504244527, -} -blyp_d_tzp = { +},"blyp-d/tzp": { ("C", -4): -0.04197163987873969, ("C", -3): -0.04197163987873969, ("C", -2): -0.04197163987873969, @@ -9021,8 +11062,7 @@ ("O", 2): -0.054814206595611745, ("O", 3): -0.054814206595611745, ("O", 4): -0.054814206595611745, -} -bp86_d_tzp = { +},"bp86-d/tzp": { ("C", -4): -0.0472630340955836, ("C", -3): -0.0472630340955836, ("C", -2): -0.0472630340955836, @@ -9068,8 +11108,7 @@ ("O", 2): -0.05699933738175516, ("O", 3): -0.05699933738175516, ("O", 4): -0.05699933738175516, -} -pbe_d_tzp = { +},"pbe-d/tzp": { ("C", -4): -0.045446974864596895, ("C", -3): -0.045446974864596895, ("C", -2): -0.045446974864596895, @@ -9115,8 +11154,7 @@ ("O", 2): -0.05574209944295062, ("O", 3): -0.05574209944295062, ("O", 4): -0.05574209944295062, -} -tpss_d_tzp = { +},"tpss-d/tzp": { ("C", -4): -0.05308096106326622, ("C", -3): -0.05308096106326622, ("C", -2): -0.05308096106326622, @@ -9162,8 +11200,7 @@ ("O", 2): -0.06279012725881958, ("O", 3): -0.06279012725881958, ("O", 4): -0.06279012725881958, -} -b97_d_tzp = { +},"b97-d/tzp": { ("C", -4): -0.0456766491697649, ("C", -3): -0.0456766491697649, ("C", -2): -0.0456766491697649, @@ -9209,8 +11246,7 @@ ("O", 2): -0.06499732395635191, ("O", 3): -0.06499732395635191, ("O", 4): -0.06499732395635191, -} -revtpss_tzp = { +},"revtpss/tzp": { ("C", -4): -0.05415155867476733, ("C", -3): -0.05415155867476733, ("C", -2): -0.05415155867476733, @@ -9256,8 +11292,7 @@ ("O", 2): -0.06295257138763677, ("O", 3): -0.06295257138763677, ("O", 4): -0.06295257138763677, -} -pbesol_tzp = { +},"pbesol/tzp": { ("C", -4): -0.046576534453166334, ("C", -3): -0.046576534453166334, ("C", -2): -0.046576534453166334, @@ -9303,8 +11338,7 @@ ("O", 2): -0.05646527965315209, ("O", 3): -0.05646527965315209, ("O", 4): -0.05646527965315209, -} -rge2_tzp = { +},"rge2/tzp": { ("C", -4): -0.04769000620145167, ("C", -3): -0.04769000620145167, ("C", -2): -0.04769000620145167, @@ -9350,8 +11384,7 @@ ("O", 2): -0.057920032301725016, ("O", 3): -0.057920032301725016, ("O", 4): -0.057920032301725016, -} -ssb_d_tzp = { +},"ssb-d/tzp": { ("C", -4): -0.04990100220698985, ("C", -3): -0.04990100220698985, ("C", -2): -0.04990100220698985, @@ -9397,8 +11430,7 @@ ("O", 2): -0.06513404891851732, ("O", 3): -0.06513404891851732, ("O", 4): -0.06513404891851732, -} -mvs_tzp = { +},"mvs/tzp": { ("C", -4): -0.06939719346946721, ("C", -3): -0.06939719346946721, ("C", -2): -0.06939719346946721, @@ -9444,8 +11476,7 @@ ("O", 2): -0.07845050576366382, ("O", 3): -0.07845050576366382, ("O", 4): -0.07845050576366382, -} -mvsx_tzp = { +},"mvsx/tzp": { ("C", -4): -0.07893368245474795, ("C", -3): -0.07893368245474795, ("C", -2): -0.07893368245474795, @@ -9491,8 +11522,7 @@ ("O", 2): -0.08713724860819363, ("O", 3): -0.08713724860819363, ("O", 4): -0.08713724860819363, -} -t_mgga_tzp = { +},"t-mgga/tzp": { ("C", -4): -0.04584634498650206, ("C", -3): -0.04584634498650206, ("C", -2): -0.04584634498650206, @@ -9538,8 +11568,7 @@ ("O", 2): -0.05992619451870849, ("O", 3): -0.05992619451870849, ("O", 4): -0.05992619451870849, -} -tpssh_tzp = { +},"tpssh/tzp": { ("C", -4): -0.06713254523152079, ("C", -3): -0.06713254523152079, ("C", -2): -0.06713254523152079, @@ -9585,8 +11614,7 @@ ("O", 2): -0.08626166797413767, ("O", 3): -0.08626166797413767, ("O", 4): -0.08626166797413767, -} -b3lyp_vwn5__tzp = { +},"b3lyp*-vwn5/tzp": { ("C", -4): -0.07127086449354053, ("C", -3): -0.07127086449354053, ("C", -2): -0.07127086449354053, @@ -9632,8 +11660,7 @@ ("O", 2): -0.10259203403249612, ("O", 3): -0.10259203403249612, ("O", 4): -0.10259203403249612, -} -o3lyp_vwn5__tzp = { +},"o3lyp-vwn5/tzp": { ("C", -4): -0.06705704210052806, ("C", -3): -0.06705704210052806, ("C", -2): -0.06705704210052806, @@ -9679,8 +11706,7 @@ ("O", 2): -0.09328770739391622, ("O", 3): -0.09328770739391622, ("O", 4): -0.09328770739391622, -} -kmlyp_vwn5__tzp = { +},"kmlyp-vwn5/tzp": { ("C", -4): -0.12392973472081033, ("C", -3): -0.12392973472081033, ("C", -2): -0.12392973472081033, @@ -9726,8 +11752,7 @@ ("O", 2): -0.18808047746697582, ("O", 3): -0.18808047746697582, ("O", 4): -0.18808047746697582, -} -pbe0_tzp = { +},"pbe0/tzp": { ("C", -4): -0.08230101200494075, ("C", -3): -0.08230101200494075, ("C", -2): -0.08230101200494075, @@ -9773,8 +11798,7 @@ ("O", 2): -0.11597434384825142, ("O", 3): -0.11597434384825142, ("O", 4): -0.11597434384825142, -} -b3lyp_vwn5__tzp = { +},"b3lyp-vwn5/tzp": { ("C", -4): -0.06408043152687729, ("C", -3): -0.06408043152687729, ("C", -2): -0.06408043152687729, @@ -9820,8 +11844,7 @@ ("O", 2): -0.09064287322704447, ("O", 3): -0.09064287322704447, ("O", 4): -0.09064287322704447, -} -bhandh_tzp = { +},"bhandh/tzp": { ("C", -4): -0.1154581254866944, ("C", -3): -0.1154581254866944, ("C", -2): -0.1154581254866944, @@ -9867,8 +11890,7 @@ ("O", 2): -0.17541710185832474, ("O", 3): -0.17541710185832474, ("O", 4): -0.17541710185832474, -} -bhandhlyp_tzp = { +},"bhandhlyp/tzp": { ("C", -4): -0.11466704751603325, ("C", -3): -0.11466704751603325, ("C", -2): -0.11466704751603325, @@ -9914,8 +11936,7 @@ ("O", 2): -0.17486145825973895, ("O", 3): -0.17486145825973895, ("O", 4): -0.17486145825973895, -} -b97_tzp = { +},"b97/tzp": { ("C", -4): -0.07035333100560177, ("C", -3): -0.07035333100560177, ("C", -2): -0.07035333100560177, @@ -9961,8 +11982,7 @@ ("O", 2): -0.10219007477908368, ("O", 3): -0.10219007477908368, ("O", 4): -0.10219007477908368, -} -b97_1_tzp = { +},"b97-1/tzp": { ("C", -4): -0.07140468571344136, ("C", -3): -0.07140468571344136, ("C", -2): -0.07140468571344136, @@ -10008,8 +12028,7 @@ ("O", 2): -0.10510087094316613, ("O", 3): -0.10510087094316613, ("O", 4): -0.10510087094316613, -} -b97_2_tzp = { +},"b97-2/tzp": { ("C", -4): -0.07325071599406505, ("C", -3): -0.07325071599406505, ("C", -2): -0.07325071599406505, @@ -10055,8 +12074,7 @@ ("O", 2): -0.10850596338682703, ("O", 3): -0.10850596338682703, ("O", 4): -0.10850596338682703, -} -mpbe0kcis_tzp = { +},"mpbe0kcis/tzp": { ("C", -4): -0.07767635518207006, ("C", -3): -0.07767635518207006, ("C", -2): -0.07767635518207006, @@ -10102,8 +12120,7 @@ ("O", 2): -0.11273856103763372, ("O", 3): -0.11273856103763372, ("O", 4): -0.11273856103763372, -} -mpbe1kcis_tzp = { +},"mpbe1kcis/tzp": { ("C", -4): -0.06691157102178354, ("C", -3): -0.06691157102178354, ("C", -2): -0.06691157102178354, @@ -10149,8 +12166,7 @@ ("O", 2): -0.09516759252249837, ("O", 3): -0.09516759252249837, ("O", 4): -0.09516759252249837, -} -b1lyp_vwn5__tzp = { +},"b1lyp-vwn5/tzp": { ("C", -4): -0.07831934369738647, ("C", -3): -0.07831934369738647, ("C", -2): -0.07831934369738647, @@ -10196,8 +12212,7 @@ ("O", 2): -0.11483783242767534, ("O", 3): -0.11483783242767534, ("O", 4): -0.11483783242767534, -} -b1pw91_vwn5__tzp = { +},"b1pw91-vwn5/tzp": { ("C", -4): -0.08402632998564014, ("C", -3): -0.08402632998564014, ("C", -2): -0.08402632998564014, @@ -10243,8 +12258,7 @@ ("O", 2): -0.11661995600634273, ("O", 3): -0.11661995600634273, ("O", 4): -0.11661995600634273, -} -mpw1pw_tzp = { +},"mpw1pw/tzp": { ("C", -4): -0.08343895258374423, ("C", -3): -0.08343895258374423, ("C", -2): -0.08343895258374423, @@ -10290,8 +12304,7 @@ ("O", 2): -0.11630796081432149, ("O", 3): -0.11630796081432149, ("O", 4): -0.11630796081432149, -} -mpw1k_tzp = { +},"mpw1k/tzp": { ("C", -4): -0.10945792193956277, ("C", -3): -0.10945792193956277, ("C", -2): -0.10945792193956277, @@ -10337,8 +12350,7 @@ ("O", 2): -0.15911882926500057, ("O", 3): -0.15911882926500057, ("O", 4): -0.15911882926500057, -} -tau_hcth_hybrid_tzp = { +},"tau-hcth-hybrid/tzp": { ("C", -4): -0.06622487839041732, ("C", -3): -0.06622487839041732, ("C", -2): -0.06622487839041732, @@ -10384,8 +12396,7 @@ ("O", 2): -0.09516167305182734, ("O", 3): -0.09516167305182734, ("O", 4): -0.09516167305182734, -} -x3lyp_vwn5__tzp = { +},"x3lyp-vwn5/tzp": { ("C", -4): -0.07363909936149571, ("C", -3): -0.07363909936149571, ("C", -2): -0.07363909936149571, @@ -10431,8 +12442,7 @@ ("O", 2): -0.10693172750029364, ("O", 3): -0.10693172750029364, ("O", 4): -0.10693172750029364, -} -opbe0_tzp = { +},"opbe0/tzp": { ("C", -4): -0.08831755742189275, ("C", -3): -0.08831755742189275, ("C", -2): -0.08831755742189275, @@ -10478,8 +12488,7 @@ ("O", 2): -0.12349576468828866, ("O", 3): -0.12349576468828866, ("O", 4): -0.12349576468828866, -} -m05_tzp = { +},"m05/tzp": { ("C", -4): -0.07940512822538247, ("C", -3): -0.07940512822538247, ("C", -2): -0.07940512822538247, @@ -10525,8 +12534,8 @@ ("O", 2): -0.11636868252059554, ("O", 3): -0.11636868252059554, ("O", 4): -0.11636868252059554, -} -m05_2x_tzp = { +}, +"m05-2x/tzp": { ("C", -4): -0.10850958321125166, ("C", -3): -0.10850958321125166, ("C", -2): -0.10850958321125166, @@ -10572,8 +12581,8 @@ ("O", 2): -0.16893216028567423, ("O", 3): -0.16893216028567423, ("O", 4): -0.16893216028567423, -} -m06_tzp = { +}, +"m06/tzp": { ("C", -4): -0.08121307901364364, ("C", -3): -0.08121307901364364, ("C", -2): -0.08121307901364364, @@ -10619,8 +12628,8 @@ ("O", 2): -0.11361490973940953, ("O", 3): -0.11361490973940953, ("O", 4): -0.11361490973940953, -} -m06_2x_tzp = { +}, +"m06-2x/tzp": { ("C", -4): -0.1061748296272706, ("C", -3): -0.1061748296272706, ("C", -2): -0.1061748296272706, @@ -10666,8 +12675,8 @@ ("O", 2): -0.16593944713894498, ("O", 3): -0.16593944713894498, ("O", 4): -0.16593944713894498, -} -b3lyp_d_tzp = { +}, +"b3lyp-d/tzp": { ("C", -4): -0.07127086449354053, ("C", -3): -0.07127086449354053, ("C", -2): -0.07127086449354053, @@ -10713,84 +12722,5 @@ ("O", 2): -0.10259203403249612, ("O", 3): -0.10259203403249612, ("O", 4): -0.10259203403249612, -} - - -ISOLATED_ATOM_ENERGIES_ADDON = { - "kcis-modified": {"dzp": kcis_modified_dzp, "sz": kcis_modified_sz, "tzp": kcis_modified_tzp}, - "kcis-original": {"dzp": kcis_original_dzp, "sz": kcis_original_sz, "tzp": kcis_original_tzp}, - "pkzb": {"dzp": pkzb_dzp, "sz": pkzb_sz, "tzp": pkzb_tzp}, - "vs98": {"dzp": vs98_dzp, "sz": vs98_sz, "tzp": vs98_tzp}, - "lda(vwn)": {"dzp": lda_vwn__dzp, "sz": lda_vwn__sz, "tzp": lda_vwn__tzp}, - "pw91": {"dzp": pw91_dzp, "sz": pw91_sz, "tzp": pw91_tzp}, - "blyp": {"dzp": blyp_dzp, "sz": blyp_sz, "tzp": blyp_tzp}, - "bp": {"dzp": bp_dzp, "sz": bp_sz, "tzp": bp_tzp}, - "pbe": {"dzp": pbe_dzp, "sz": pbe_sz, "tzp": pbe_tzp}, - "rpbe": {"dzp": rpbe_dzp, "sz": rpbe_sz, "tzp": rpbe_tzp}, - "revpbe": {"dzp": revpbe_dzp, "sz": revpbe_sz, "tzp": revpbe_tzp}, - "olyp": {"dzp": olyp_dzp, "sz": olyp_sz, "tzp": olyp_tzp}, - "ft97": {"dzp": ft97_dzp, "sz": ft97_sz, "tzp": ft97_tzp}, - "blap3": {"dzp": blap3_dzp, "sz": blap3_sz, "tzp": blap3_tzp}, - "hcth_93": {"dzp": hcth_93_dzp, "sz": hcth_93_sz, "tzp": hcth_93_tzp}, - "hcth_120": {"dzp": hcth_120_dzp, "sz": hcth_120_sz, "tzp": hcth_120_tzp}, - "hcth_147": {"dzp": hcth_147_dzp, "sz": hcth_147_sz, "tzp": hcth_147_tzp}, - "hcth_407": {"dzp": hcth_407_dzp, "sz": hcth_407_sz, "tzp": hcth_407_tzp}, - "bmtau1": {"dzp": bmtau1_dzp, "sz": bmtau1_sz, "tzp": bmtau1_tzp}, - "bop": {"dzp": bop_dzp, "sz": bop_sz, "tzp": bop_tzp}, - "pkzbx-kciscor": {"dzp": pkzbx_kciscor_dzp, "sz": pkzbx_kciscor_sz, "tzp": pkzbx_kciscor_tzp}, - "vs98-x(xc)": {"dzp": vs98_x_xc__dzp, "sz": vs98_x_xc__sz, "tzp": vs98_x_xc__tzp}, - "vs98-x-only": {"dzp": vs98_x_only_dzp, "sz": vs98_x_only_sz, "tzp": vs98_x_only_tzp}, - "becke00": {"dzp": becke00_dzp, "sz": becke00_sz, "tzp": becke00_tzp}, - "becke00x(xc)": {"dzp": becke00x_xc__dzp, "sz": becke00x_xc__sz, "tzp": becke00x_xc__tzp}, - "becke00-x-only": {"dzp": becke00_x_only_dzp, "sz": becke00_x_only_sz, "tzp": becke00_x_only_tzp}, - "becke88x+br89c": {"dzp": becke88x_br89c_dzp, "sz": becke88x_br89c_sz, "tzp": becke88x_br89c_tzp}, - "olap3": {"dzp": olap3_dzp, "sz": olap3_sz, "tzp": olap3_tzp}, - "tpss": {"dzp": tpss_dzp, "sz": tpss_sz, "tzp": tpss_tzp}, - "mpbe": {"dzp": mpbe_dzp, "sz": mpbe_sz, "tzp": mpbe_tzp}, - "opbe": {"dzp": opbe_dzp, "sz": opbe_sz, "tzp": opbe_tzp}, - "operdew": {"dzp": operdew_dzp, "sz": operdew_sz, "tzp": operdew_tzp}, - "mpbekcis": {"dzp": mpbekcis_dzp, "sz": mpbekcis_sz, "tzp": mpbekcis_tzp}, - "mpw": {"dzp": mpw_dzp, "sz": mpw_sz, "tzp": mpw_tzp}, - "tau-hcth": {"dzp": tau_hcth_dzp, "sz": tau_hcth_sz, "tzp": tau_hcth_tzp}, - "xlyp": {"dzp": xlyp_dzp, "sz": xlyp_sz, "tzp": xlyp_tzp}, - "kt1": {"dzp": kt1_dzp, "sz": kt1_sz, "tzp": kt1_tzp}, - "kt2": {"dzp": kt2_dzp, "sz": kt2_sz, "tzp": kt2_tzp}, - "m06-l": {"dzp": m06_l_dzp, "sz": m06_l_sz, "tzp": m06_l_tzp}, - "blyp-d": {"dzp": blyp_d_dzp, "sz": blyp_d_sz, "tzp": blyp_d_tzp}, - "bp86-d": {"dzp": bp86_d_dzp, "sz": bp86_d_sz, "tzp": bp86_d_tzp}, - "pbe-d": {"dzp": pbe_d_dzp, "sz": pbe_d_sz, "tzp": pbe_d_tzp}, - "tpss-d": {"dzp": tpss_d_dzp, "sz": tpss_d_sz, "tzp": tpss_d_tzp}, - "b97-d": {"dzp": b97_d_dzp, "sz": b97_d_sz, "tzp": b97_d_tzp}, - "revtpss": {"dzp": revtpss_dzp, "sz": revtpss_sz, "tzp": revtpss_tzp}, - "pbesol": {"dzp": pbesol_dzp, "sz": pbesol_sz, "tzp": pbesol_tzp}, - "rge2": {"dzp": rge2_dzp, "sz": rge2_sz, "tzp": rge2_tzp}, - "ssb-d": {"dzp": ssb_d_dzp, "sz": ssb_d_sz, "tzp": ssb_d_tzp}, - "mvs": {"dzp": mvs_dzp, "sz": mvs_sz, "tzp": mvs_tzp}, - "mvsx": {"dzp": mvsx_dzp, "sz": mvsx_sz, "tzp": mvsx_tzp}, - "t-mgga": {"dzp": t_mgga_dzp, "sz": t_mgga_sz, "tzp": t_mgga_tzp}, - "tpssh": {"dzp": tpssh_dzp, "sz": tpssh_sz, "tzp": tpssh_tzp}, - "b3lyp(vwn5)": {"dzp": b3lyp_vwn5__dzp, "sz": b3lyp_vwn5__sz, "tzp": b3lyp_vwn5__tzp}, - "o3lyp(vwn5)": {"dzp": o3lyp_vwn5__dzp, "sz": o3lyp_vwn5__sz, "tzp": o3lyp_vwn5__tzp}, - "kmlyp(vwn5)": {"dzp": kmlyp_vwn5__dzp, "sz": kmlyp_vwn5__sz, "tzp": kmlyp_vwn5__tzp}, - "pbe0": {"dzp": pbe0_dzp, "sz": pbe0_sz, "tzp": pbe0_tzp}, - "b3lyp*(vwn5)": {"dzp": b3lyp_vwn5__dzp, "sz": b3lyp_vwn5__sz, "tzp": b3lyp_vwn5__tzp}, - "bhandh": {"dzp": bhandh_dzp, "sz": bhandh_sz, "tzp": bhandh_tzp}, - "bhandhlyp": {"dzp": bhandhlyp_dzp, "sz": bhandhlyp_sz, "tzp": bhandhlyp_tzp}, - "b97": {"dzp": b97_dzp, "sz": b97_sz, "tzp": b97_tzp}, - "b97-1": {"dzp": b97_1_dzp, "sz": b97_1_sz, "tzp": b97_1_tzp}, - "b97-2": {"dzp": b97_2_dzp, "sz": b97_2_sz, "tzp": b97_2_tzp}, - "mpbe0kcis": {"dzp": mpbe0kcis_dzp, "sz": mpbe0kcis_sz, "tzp": mpbe0kcis_tzp}, - "mpbe1kcis": {"dzp": mpbe1kcis_dzp, "sz": mpbe1kcis_sz, "tzp": mpbe1kcis_tzp}, - "b1lyp(vwn5)": {"dzp": b1lyp_vwn5__dzp, "sz": b1lyp_vwn5__sz, "tzp": b1lyp_vwn5__tzp}, - "b1pw91(vwn5)": {"dzp": b1pw91_vwn5__dzp, "sz": b1pw91_vwn5__sz, "tzp": b1pw91_vwn5__tzp}, - "mpw1pw": {"dzp": mpw1pw_dzp, "sz": mpw1pw_sz, "tzp": mpw1pw_tzp}, - "mpw1k": {"dzp": mpw1k_dzp, "sz": mpw1k_sz, "tzp": mpw1k_tzp}, - "tau-hcth-hybrid": {"dzp": tau_hcth_hybrid_dzp, "sz": tau_hcth_hybrid_sz, "tzp": tau_hcth_hybrid_tzp}, - "x3lyp(vwn5)": {"dzp": x3lyp_vwn5__dzp, "sz": x3lyp_vwn5__sz, "tzp": x3lyp_vwn5__tzp}, - "opbe0": {"dzp": opbe0_dzp, "sz": opbe0_sz, "tzp": opbe0_tzp}, - "m05": {"dzp": m05_dzp, "sz": m05_sz, "tzp": m05_tzp}, - "m05-2x": {"dzp": m05_2x_dzp, "sz": m05_2x_sz, "tzp": m05_2x_tzp}, - "m06": {"dzp": m06_dzp, "sz": m06_sz, "tzp": m06_tzp}, - "m06-2x": {"dzp": m06_2x_dzp, "sz": m06_2x_sz, "tzp": m06_2x_tzp}, - "b3lyp-d": {"dzp": b3lyp_d_dzp, "sz": b3lyp_d_sz, "tzp": b3lyp_d_tzp}, +}, } diff --git a/openqdc/methods/enums.py b/openqdc/methods/enums.py new file mode 100644 index 0000000..50a7f1d --- /dev/null +++ b/openqdc/methods/enums.py @@ -0,0 +1,524 @@ +from enum import Enum + +from loguru import logger + +from openqdc.methods.atom_energies import atom_energy_collection, to_e_matrix + + +class StrEnum(str, Enum): + def __str__(self): + return self.value + + +class QmType(StrEnum): + FF = "Force Field" + SE = "Semi Empirical" + DFT = "Density Functional Theory" + HF = "Hartree Fork" + CC = "Couple Cluster" + MP2 = "Moller Plesset" + + +class InterEnergyType(StrEnum): # InteractionEnergyType + ES = "electrostatic" + EX = "exchange" + EX_S2 = "exchange S^2" + IND = "induction" + TOTAL = "total" + EX_IND = "exchange-induction" + DISP = "dispersion" + EX_DISP_OS = "exchange dispersion opposite-spin" + EX_DISP_SS = "exchange dispersion same-spin" + DELTA_HF = "Delta HF vs SAPT0" + + +class BasisSet(StrEnum): + NN = "nn" + SZ = "sz" + DZP = "dzp" + TZP = "tzp" + CBS = "cbs" + HA_DZ = "haDZ" + HA_TZ = "haTZ" + CBS_ADZ = "cbs(adz)" + GSTAR = "6-31g*" + CC_PVDZ = "cc-pvdz" + CC_PVTZ = "cc-pvtz" + CC_PVQZ = "cc-pvqz" + DEF2_SVP = "def2-svp" + DEF2_DZVP = "def2-dzvp" + DEF2_TZVP = "def2-tzvp" + DEF2_TZVPPD = "def2-tzvppd" + JUN_CC_PVDZ = "jun-cc-pvdz" + AUG_CC_PWCVXZ = "aug-cc-pwcvxz" + JUN_CC_PVDDZ = "jun-cc-pV(D+d)Z" + AUG_CC_PVDDZ = "aug-cc-pV(D+d)Z" + NONE = "" + + +class CORRECTION(StrEnum): + D = "d" # Grimme’s -D2 Dispersion Correction + D1 = "d1" # Grimme’s -D1 Dispersion Correction + D3 = "d3" # Grimme’s -D3 (zero-damping) Dispersion Correction + D3BJ = "d3(bj)" # Grimme’s -D3 (BJ-damping) Dispersion Correction + D3M = "d3m" # Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction + D3MBJ = "d3m(bj)" # Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction + D4 = "d4" # Grimmes -D4 correction (we don t have any so feel free to not add this one) + GCP = "gcp" # Geometrical Counter-Poise Correction + CP = "cp" # Counter-Poise Correction + VWN = "vwn" # + VWN5 = "vwn5" # + NONE = "" + + +class Functional(Enum): + B1LYP_VWN5 = "b1lyp", CORRECTION.VWN5 + B1PW91_VWN5 = "b1pw91", CORRECTION.VWN5 + B3LYP = "b3lyp" + B3LYP_VWN5 = "b3lyp", CORRECTION.VWN5 + B3LYP_S_VWN5 = "b3lyp*", CORRECTION.VWN5 + B3LYPD = "b3lyp", CORRECTION.D + B3LYP_D3_BJ = "b3lyp", CORRECTION.D3BJ + B97 = "b97" + B97_1 = "b97-1" + B97_2 = "b97-2" + B97_D = "b97", CORRECTION.D + BECKE00 = "becke00" + BECKE00_X_ONLY = "becke00-x-only" + BECKE00X_XC = "becke00x(xc)" + BECKE88X_BR89C = "becke88x+br89c" + BHANDH = "bhandh" + BHANDHLYP = "bhandhlyp" + BLAP3 = "blap3" + BLYP = "blyp" + BLYPD = "blyp", CORRECTION.D + BMTAU1 = "bmtau1" + BOP = "bop" + BP = "bp" + BP86_D = "bp86", CORRECTION.D + CCSD = "ccsd" + CCSDT = "ccsd(t)" + DCCSDT = "dccsd(t)" + DFT3B = "dft3b" + DLPNO_CCSDT = "dlpno-ccsd(t)" + DLPNO_CCSDT0 = "dlpno-ccsd(t0)" + DSD_BLYP_D3_BJ = "dsd-blyp", CORRECTION.D3BJ + FIXED = "fixed" # TODO: remove after cleaning the L7 dataset + FN_DMC = "fn-dmc" + FT97 = "ft97" + GFN1_XTB = "gfn1_xtb" + GFN2_XTB = "gfn2_xtb" + HCTH = "hcth" + HCTH_120 = "hcth-120" + HCTH_147 = "hcth-147" + HCTH_407 = "hcth-407" + HCTH_93 = "hcth-93" + HF = "hf" + KCIS_MODIFIED = "kcis-modified" + KCIS_ORIGINAL = "kcis-original" + KMLYP_VWN5 = "kmlyp", CORRECTION.VWN5 + KT1 = "kt1" + KT2 = "kt2" + LDA_VWN = "lda", CORRECTION.VWN + LNO_CCSDT = "lno-ccsd(t)" + M05 = "m05" + M05_2X = "m05-2x" + M06 = "m06" + M06_2X = "m06-2x" + M06_L = "m06-l" + MP2 = "MP2" + MP2_5 = "MP2.5" + MP2C = "MP2C" + MPBE = "mpbe" + MPBE0KCIS = "mpbe0kcis" + MPBE1KCIS = "mpbe1kcis" + MPBEKCIS = "mpbekcis" + MPW = "mpw" + MPW1K = "mpw1k" + MPW1PW = "mpw1pw" + MVS = "mvs" + MVSX = "mvsx" + O3LYP_VWN5 = "o3lyp", CORRECTION.VWN5 + OLAP3 = "olap3" + OLYP = "olyp" + OPBE = "opbe" + OPBE0 = "opbe0" + OPERDEW = "operdew" + PBE = "pbe" + PBE_D = "pbe", CORRECTION.D + PBE_D3_BJ = "pbe", CORRECTION.D3BJ + PBE0 = "pbe0" + PBESOL = "pbesol" + PKZB = "pkzb" + PKZBX_KCISCOR = "pkzbx-kciscor" + PM6 = "pm6" + PW91 = "pw91" + QCISDT = "qcisd(t)" + REVPBE = "revpbe" + REVPBE_D3_BJ = "revpbe", CORRECTION.D3BJ + REVTPSS = "revtpss" + RGE2 = "rge2" + RPBE = "rpbe" + SAPT0 = "sapt0" + SSB_D = "ssb", CORRECTION.D + SVWN = "svwn" + TMGGA = "t-mgga" + TAU_HCTH = "tau-hcth" + TAU_HCTH_HYBRID = "tau-hcth-hybrid" + TPSS = "tpss" + TPSSD = "tpss", CORRECTION.D + TPSSH = "tpssh" + TTM2_1_F = "ttm2.1-f" + VS98 = "vs98" + VS98_X_XC = "vs98-x(xc)" + VS98_X_ONLY = "vs98-x-only" + WB97M_D3BJ = "wb97m", CORRECTION.D3BJ + WB97X = "wb97x" + WB97X_D = "wb97x", CORRECTION.D + WB97X_D3 = "wb97x", CORRECTION.D3 + X3LYP_VWN5 = "x3lyp", CORRECTION.VWN5 + XLYP = "xlyp" + NONE = "" + + def __init__(self, functional: str, correction: BasisSet = CORRECTION.NONE): + self.functional = functional + self.correction = correction + + def __str__(self): + if self.correction != "": + s = "-".join([str(self.functional), str(self.correction)]) + else: + s = str(self.functional) + return s + + +class QmMethod(Enum): + def __init__(self, functional: Functional, basis_set: BasisSet, cost: float = 0): + self.functional = functional + self.basis_set = basis_set + self.cost = cost + + def __str__(self): + if self.basis_set != "": + s = "/".join([str(self.functional), str(self.basis_set)]) + else: + s = str(self.functional) + return s + + @property + def atom_energies_matrix(self): + """Get the atomization energy matrix""" + energies = self.atom_energies_dict + mat = to_e_matrix(energies) + + return mat + + @property + def atom_energies_dict(self): + """Get the atomization energy dictionary""" + raise NotImplementedError() + + +class PotentialMethod(QmMethod): # SPLIT FOR INTERACTIO ENERGIES AND FIX MD1 + B1LYP_VWN5_DZP = Functional.B1LYP_VWN5, BasisSet.DZP + B1LYP_VWN5_SZ = Functional.B1LYP_VWN5, BasisSet.SZ + B1LYP_VWN5_TZP = Functional.B1LYP_VWN5, BasisSet.TZP + B1PW91_VWN5_DZP = Functional.B1PW91_VWN5, BasisSet.DZP + B1PW91_VWN5_SZ = Functional.B1PW91_VWN5, BasisSet.SZ + B1PW91_VWN5_TZP = Functional.B1PW91_VWN5, BasisSet.TZP + B3LYP_VWN5_DZP = Functional.B3LYP_VWN5, BasisSet.DZP + B3LYP_VWN5_SZ = Functional.B3LYP_VWN5, BasisSet.SZ + B3LYP_VWN5_TZP = Functional.B3LYP_VWN5, BasisSet.TZP + B3LYP_S_VWN5_DZP = Functional.B3LYP_S_VWN5, BasisSet.DZP + B3LYP_S_VWN5_SZ = Functional.B3LYP_S_VWN5, BasisSet.SZ + B3LYP_S_VWN5_TZP = Functional.B3LYP_S_VWN5, BasisSet.TZP + B3LYP_D_DZP = Functional.B3LYPD, BasisSet.DZP + B3LYP_D_SZ = Functional.B3LYPD, BasisSet.SZ + B3LYP_D_TZP = Functional.B3LYPD, BasisSet.TZP + B3LYP_D3_BJ_DEF2_TZVP = Functional.B3LYP_D3_BJ, BasisSet.DEF2_TZVP + B3LYP_6_31G_D = Functional.B3LYP, BasisSet.GSTAR + B3LYP_DEF2_TZVP = Functional.B3LYP, BasisSet.DEF2_TZVP + B97_1_DZP = Functional.B97_1, BasisSet.DZP + B97_1_SZ = Functional.B97_1, BasisSet.SZ + B97_1_TZP = Functional.B97_1, BasisSet.TZP + B97_2_DZP = Functional.B97_2, BasisSet.DZP + B97_2_SZ = Functional.B97_2, BasisSet.SZ + B97_2_TZP = Functional.B97_2, BasisSet.TZP + B97_D_DZP = Functional.B97_D, BasisSet.DZP + B97_D_SZ = Functional.B97_D, BasisSet.SZ + B97_D_TZP = Functional.B97_D, BasisSet.TZP + B97_DZP = Functional.B97, BasisSet.DZP + B97_SZ = Functional.B97, BasisSet.SZ + B97_TZP = Functional.B97, BasisSet.TZP + BECKE00_X_ONLY_DZP = Functional.BECKE00_X_ONLY, BasisSet.DZP + BECKE00_X_ONLY_SZ = Functional.BECKE00_X_ONLY, BasisSet.SZ + BECKE00_X_ONLY_TZP = Functional.BECKE00_X_ONLY, BasisSet.TZP + BECKE00_DZP = Functional.BECKE00, BasisSet.DZP + BECKE00_SZ = Functional.BECKE00, BasisSet.SZ + BECKE00_TZP = Functional.BECKE00, BasisSet.TZP + BECKE00X_XC_DZP = Functional.BECKE00X_XC, BasisSet.DZP + BECKE00X_XC_SZ = Functional.BECKE00X_XC, BasisSet.SZ + BECKE00X_XC_TZP = Functional.BECKE00X_XC, BasisSet.TZP + BECKE88X_BR89C_DZP = Functional.BECKE88X_BR89C, BasisSet.DZP + BECKE88X_BR89C_SZ = Functional.BECKE88X_BR89C, BasisSet.SZ + BECKE88X_BR89C_TZP = Functional.BECKE88X_BR89C, BasisSet.TZP + BHANDH_DZP = Functional.BHANDH, BasisSet.DZP + BHANDH_SZ = Functional.BHANDH, BasisSet.SZ + BHANDH_TZP = Functional.BHANDH, BasisSet.TZP + BHANDHLYP_DZP = Functional.BHANDHLYP, BasisSet.DZP + BHANDHLYP_SZ = Functional.BHANDHLYP, BasisSet.SZ + BHANDHLYP_TZP = Functional.BHANDHLYP, BasisSet.TZP + BLAP3_DZP = Functional.BLAP3, BasisSet.DZP + BLAP3_SZ = Functional.BLAP3, BasisSet.SZ + BLAP3_TZP = Functional.BLAP3, BasisSet.TZP + BLYP_D_DZP = Functional.BLYPD, BasisSet.DZP + BLYP_D_SZ = Functional.BLYPD, BasisSet.SZ + BLYP_D_TZP = Functional.BLYPD, BasisSet.TZP + BLYP_DZP = Functional.BLYP, BasisSet.DZP + BLYP_SZ = Functional.BLYP, BasisSet.SZ + BLYP_TZP = Functional.BLYP, BasisSet.TZP + BMTAU1_DZP = Functional.BMTAU1, BasisSet.DZP + BMTAU1_SZ = Functional.BMTAU1, BasisSet.SZ + BMTAU1_TZP = Functional.BMTAU1, BasisSet.TZP + BOP_DZP = Functional.BOP, BasisSet.DZP + BOP_SZ = Functional.BOP, BasisSet.SZ + BOP_TZP = Functional.BOP, BasisSet.TZP + BP_DZP = Functional.BP, BasisSet.DZP + BP_SZ = Functional.BP, BasisSet.SZ + BP_TZP = Functional.BP, BasisSet.TZP + BP86_D_DZP = Functional.BP86_D, BasisSet.DZP + BP86_D_SZ = Functional.BP86_D, BasisSet.SZ + BP86_D_TZP = Functional.BP86_D, BasisSet.TZP + CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ + CCSD_CC_PVDZ = Functional.CCSD, BasisSet.CC_PVDZ + DFT3B = Functional.DFT3B, BasisSet.NONE + DSD_BLYP_D3_BJ_DEF2_TZVP = Functional.DSD_BLYP_D3_BJ, BasisSet.DEF2_TZVP + FT97_DZP = Functional.FT97, BasisSet.DZP + FT97_SZ = Functional.FT97, BasisSet.SZ + FT97_TZP = Functional.FT97, BasisSet.TZP + GFN1_XTB = Functional.GFN1_XTB, BasisSet.NONE + GFN2_XTB = Functional.GFN2_XTB, BasisSet.NONE + HCTH_120_DZP = Functional.HCTH_120, BasisSet.DZP + HCTH_120_SZ = Functional.HCTH_120, BasisSet.SZ + HCTH_120_TZP = Functional.HCTH_120, BasisSet.TZP + HCTH_147_DZP = Functional.HCTH_147, BasisSet.DZP + HCTH_147_SZ = Functional.HCTH_147, BasisSet.SZ + HCTH_147_TZP = Functional.HCTH_147, BasisSet.TZP + HCTH_407_DZP = Functional.HCTH_407, BasisSet.DZP + HCTH_407_SZ = Functional.HCTH_407, BasisSet.SZ + HCTH_407_TZP = Functional.HCTH_407, BasisSet.TZP + HCTH_93_DZP = Functional.HCTH_93, BasisSet.DZP + HCTH_93_SZ = Functional.HCTH_93, BasisSet.SZ + HCTH_93_TZP = Functional.HCTH_93, BasisSet.TZP + HF_DEF2_TZVP = Functional.HF, BasisSet.DEF2_TZVP + KCIS_MODIFIED_DZP = Functional.KCIS_MODIFIED, BasisSet.DZP + KCIS_MODIFIED_SZ = Functional.KCIS_MODIFIED, BasisSet.SZ + KCIS_MODIFIED_TZP = Functional.KCIS_MODIFIED, BasisSet.TZP + KCIS_ORIGINAL_DZP = Functional.KCIS_ORIGINAL, BasisSet.DZP + KCIS_ORIGINAL_SZ = Functional.KCIS_ORIGINAL, BasisSet.SZ + KCIS_ORIGINAL_TZP = Functional.KCIS_ORIGINAL, BasisSet.TZP + KMLYP_VWN5_DZP = Functional.KMLYP_VWN5, BasisSet.DZP + KMLYP_VWN5_SZ = Functional.KMLYP_VWN5, BasisSet.SZ + KMLYP_VWN5_TZP = Functional.KMLYP_VWN5, BasisSet.TZP + KT1_DZP = Functional.KT1, BasisSet.DZP + KT1_SZ = Functional.KT1, BasisSet.SZ + KT1_TZP = Functional.KT1, BasisSet.TZP + KT2_DZP = Functional.KT2, BasisSet.DZP + KT2_SZ = Functional.KT2, BasisSet.SZ + KT2_TZP = Functional.KT2, BasisSet.TZP + LDA_VWN_DZP = Functional.LDA_VWN, BasisSet.DZP + LDA_VWN_SZ = Functional.LDA_VWN, BasisSet.SZ + LDA_VWN_TZP = Functional.LDA_VWN, BasisSet.TZP + M05_2X_DZP = Functional.M05_2X, BasisSet.DZP + M05_2X_SZ = Functional.M05_2X, BasisSet.SZ + M05_2X_TZP = Functional.M05_2X, BasisSet.TZP + M05_DZP = Functional.M05, BasisSet.DZP + M05_SZ = Functional.M05, BasisSet.SZ + M05_TZP = Functional.M05, BasisSet.TZP + M06_2X_DZP = Functional.M06_2X, BasisSet.DZP + M06_2X_SZ = Functional.M06_2X, BasisSet.SZ + M06_2X_TZP = Functional.M06_2X, BasisSet.TZP + M06_L_DZP = Functional.M06_L, BasisSet.DZP + M06_L_SZ = Functional.M06_L, BasisSet.SZ + M06_L_TZP = Functional.M06_L, BasisSet.TZP + M06_DZP = Functional.M06, BasisSet.DZP + M06_SZ = Functional.M06, BasisSet.SZ + M06_TZP = Functional.M06, BasisSet.TZP + MPBE_DZP = Functional.MPBE, BasisSet.DZP + MPBE_SZ = Functional.MPBE, BasisSet.SZ + MPBE_TZP = Functional.MPBE, BasisSet.TZP + MPBE0KCIS_DZP = Functional.MPBE0KCIS, BasisSet.DZP + MPBE0KCIS_SZ = Functional.MPBE0KCIS, BasisSet.SZ + MPBE0KCIS_TZP = Functional.MPBE0KCIS, BasisSet.TZP + MPBE1KCIS_DZP = Functional.MPBE1KCIS, BasisSet.DZP + MPBE1KCIS_SZ = Functional.MPBE1KCIS, BasisSet.SZ + MPBE1KCIS_TZP = Functional.MPBE1KCIS, BasisSet.TZP + MPBEKCIS_DZP = Functional.MPBEKCIS, BasisSet.DZP + MPBEKCIS_SZ = Functional.MPBEKCIS, BasisSet.SZ + MPBEKCIS_TZP = Functional.MPBEKCIS, BasisSet.TZP + MPW_DZP = Functional.MPW, BasisSet.DZP + MPW_SZ = Functional.MPW, BasisSet.SZ + MPW_TZP = Functional.MPW, BasisSet.TZP + MPW1K_DZP = Functional.MPW1K, BasisSet.DZP + MPW1K_SZ = Functional.MPW1K, BasisSet.SZ + MPW1K_TZP = Functional.MPW1K, BasisSet.TZP + MPW1PW_DZP = Functional.MPW1PW, BasisSet.DZP + MPW1PW_SZ = Functional.MPW1PW, BasisSet.SZ + MPW1PW_TZP = Functional.MPW1PW, BasisSet.TZP + MVS_DZP = Functional.MVS, BasisSet.DZP + MVS_SZ = Functional.MVS, BasisSet.SZ + MVS_TZP = Functional.MVS, BasisSet.TZP + MVSX_DZP = Functional.MVSX, BasisSet.DZP + MVSX_SZ = Functional.MVSX, BasisSet.SZ + MVSX_TZP = Functional.MVSX, BasisSet.TZP + O3LYP_VWN5_DZP = Functional.O3LYP_VWN5, BasisSet.DZP + O3LYP_VWN5_SZ = Functional.O3LYP_VWN5, BasisSet.SZ + O3LYP_VWN5_TZP = Functional.O3LYP_VWN5, BasisSet.TZP + OLAP3_DZP = Functional.OLAP3, BasisSet.DZP + OLAP3_SZ = Functional.OLAP3, BasisSet.SZ + OLAP3_TZP = Functional.OLAP3, BasisSet.TZP + OLYP_DZP = Functional.OLYP, BasisSet.DZP + OLYP_SZ = Functional.OLYP, BasisSet.SZ + OLYP_TZP = Functional.OLYP, BasisSet.TZP + OPBE_DZP = Functional.OPBE, BasisSet.DZP + OPBE_SZ = Functional.OPBE, BasisSet.SZ + OPBE_TZP = Functional.OPBE, BasisSet.TZP + OPBE0_DZP = Functional.OPBE0, BasisSet.DZP + OPBE0_SZ = Functional.OPBE0, BasisSet.SZ + OPBE0_TZP = Functional.OPBE0, BasisSet.TZP + OPERDEW_DZP = Functional.OPERDEW, BasisSet.DZP + OPERDEW_SZ = Functional.OPERDEW, BasisSet.SZ + OPERDEW_TZP = Functional.OPERDEW, BasisSet.TZP + PBE_D_DZP = Functional.PBE_D, BasisSet.DZP + PBE_D_SZ = Functional.PBE_D, BasisSet.SZ + PBE_D_TZP = Functional.PBE_D, BasisSet.TZP + PBE_D3_BJ_DEF2_TZVP = Functional.PBE_D3_BJ, BasisSet.DEF2_TZVP + PBE_DEF2_TZVP = Functional.PBE, BasisSet.DEF2_TZVP + PBE_DZP = Functional.PBE, BasisSet.DZP + PBE_SZ = Functional.PBE, BasisSet.SZ + PBE_TZP = Functional.PBE, BasisSet.TZP + PBE0_DZP = Functional.PBE0, BasisSet.DZP + PBE0_DEF2_TZVP = Functional.PBE0, BasisSet.DEF2_TZVP + PBE0_SZ = Functional.PBE0, BasisSet.SZ + PBE0_TZP = Functional.PBE0, BasisSet.TZP + PBESOL_DZP = Functional.PBESOL, BasisSet.DZP + PBESOL_SZ = Functional.PBESOL, BasisSet.SZ + PBESOL_TZP = Functional.PBESOL, BasisSet.TZP + PKZB_DZP = Functional.PKZB, BasisSet.DZP + PKZB_SZ = Functional.PKZB, BasisSet.SZ + PKZB_TZP = Functional.PKZB, BasisSet.TZP + PKZBX_KCISCOR_DZP = Functional.PKZBX_KCISCOR, BasisSet.DZP + PKZBX_KCISCOR_SZ = Functional.PKZBX_KCISCOR, BasisSet.SZ + PKZBX_KCISCOR_TZP = Functional.PKZBX_KCISCOR, BasisSet.TZP + PM6 = Functional.PM6, BasisSet.NONE + PW91_DZP = Functional.PW91, BasisSet.DZP + PW91_SZ = Functional.PW91, BasisSet.SZ + PW91_TZP = Functional.PW91, BasisSet.TZP + REVPBE_D3_BJ_DEF2_TZVP = Functional.REVPBE_D3_BJ, BasisSet.DEF2_TZVP + REVPBE_DZP = Functional.REVPBE, BasisSet.DZP + REVPBE_SZ = Functional.REVPBE, BasisSet.SZ + REVPBE_TZP = Functional.REVPBE, BasisSet.TZP + REVTPSS_DZP = Functional.REVTPSS, BasisSet.DZP + REVTPSS_SZ = Functional.REVTPSS, BasisSet.SZ + REVTPSS_TZP = Functional.REVTPSS, BasisSet.TZP + RGE2_DZP = Functional.RGE2, BasisSet.DZP + RGE2_SZ = Functional.RGE2, BasisSet.SZ + RGE2_TZP = Functional.RGE2, BasisSet.TZP + RPBE_DZP = Functional.RPBE, BasisSet.DZP + RPBE_SZ = Functional.RPBE, BasisSet.SZ + RPBE_TZP = Functional.RPBE, BasisSet.TZP + SSB_D_DZP = Functional.SSB_D, BasisSet.DZP + SSB_D_SZ = Functional.SSB_D, BasisSet.SZ + SSB_D_TZP = Functional.SSB_D, BasisSet.TZP + SVWN_DEF2_TZVP = Functional.SVWN, BasisSet.DEF2_TZVP + TMGGA_DZP = Functional.TMGGA, BasisSet.DZP + TMGGA_SZ = Functional.TMGGA, BasisSet.SZ + TMGGA_TZP = Functional.TMGGA, BasisSet.TZP + TAU_HCTH_HYBRID_DZP = Functional.TAU_HCTH_HYBRID, BasisSet.DZP + TAU_HCTH_HYBRID_SZ = Functional.TAU_HCTH_HYBRID, BasisSet.SZ + TAU_HCTH_HYBRID_TZP = Functional.TAU_HCTH_HYBRID, BasisSet.TZP + TAU_HCTH_DZP = Functional.TAU_HCTH, BasisSet.DZP + TAU_HCTH_SZ = Functional.TAU_HCTH, BasisSet.SZ + TAU_HCTH_TZP = Functional.TAU_HCTH, BasisSet.TZP + TPSSD_DZP = Functional.TPSSD, BasisSet.DZP + TPSSD_SZ = Functional.TPSSD, BasisSet.SZ + TPSSD_TZP = Functional.TPSSD, BasisSet.TZP + TPSS_DZP = Functional.TPSS, BasisSet.DZP + TPSS_SZ = Functional.TPSS, BasisSet.SZ + TPSS_TZP = Functional.TPSS, BasisSet.TZP + TPSSH_DEF2_TZVP = Functional.TPSSH, BasisSet.DEF2_TZVP + TPSSH_DZP = Functional.TPSSH, BasisSet.DZP + TPSSH_SZ = Functional.TPSSH, BasisSet.SZ + TPSSH_TZP = Functional.TPSSH, BasisSet.TZP + TTM2_1_F = Functional.TTM2_1_F, BasisSet.NONE + VS98_X_XC_DZP = Functional.VS98_X_XC, BasisSet.DZP + VS98_X_XC_SZ = Functional.VS98_X_XC, BasisSet.SZ + VS98_X_XC_TZP = Functional.VS98_X_XC, BasisSet.TZP + VS98_X_ONLY_DZP = Functional.VS98_X_ONLY, BasisSet.DZP + VS98_X_ONLY_SZ = Functional.VS98_X_ONLY, BasisSet.SZ + VS98_X_ONLY_TZP = Functional.VS98_X_ONLY, BasisSet.TZP + VS98_DZP = Functional.VS98, BasisSet.DZP + VS98_SZ = Functional.VS98, BasisSet.SZ + VS98_TZP = Functional.VS98, BasisSet.TZP + WB97M_D3BJ_DEF2_TZVPPD = Functional.WB97M_D3BJ, BasisSet.DEF2_TZVPPD + WB97X_D_DEF2_SVP = Functional.WB97X_D, BasisSet.DEF2_SVP + WB97X_D3_DEF2_TZVP = Functional.WB97X_D3, BasisSet.DEF2_TZVP + WB97X_6_31G_D = Functional.WB97X, BasisSet.GSTAR + X3LYP_VWN5_DZP = Functional.X3LYP_VWN5, BasisSet.DZP + X3LYP_VWN5_SZ = Functional.X3LYP_VWN5, BasisSet.SZ + X3LYP_VWN5_TZP = Functional.X3LYP_VWN5, BasisSet.TZP + XLYP_DZP = Functional.XLYP, BasisSet.DZP + XLYP_SZ = Functional.XLYP, BasisSet.SZ + XLYP_TZP = Functional.XLYP, BasisSet.TZP + NONE = Functional.NONE, BasisSet.NONE + + @property + def atom_energies_dict(self): + """Get the atomization energy dictionary""" + key = str(self) + try: + # print(key) + energies = atom_energy_collection.get(key, {}) + if len(energies) == 0: + raise + except: # noqa + logger.info(f"No available atomization energy for the QM method {key}. All values are set to 0.") + + return energies + + +class InteractionMethod(QmMethod): + CCSD_T_NN = Functional.CCSDT, BasisSet.NN + CCSD_T_CBS = Functional.CCSDT, BasisSet.CBS + CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ + DCCSDT_HA_DZ = Functional.DCCSDT, BasisSet.HA_DZ + DCCSDT_HA_TZ = Functional.DCCSDT, BasisSet.HA_TZ + DLPNO_CCSDT = Functional.DLPNO_CCSDT, BasisSet.NONE + DLPNO_CCSDT0 = ( + Functional.DLPNO_CCSDT0, + BasisSet.NONE, + ) + FN_DMC = Functional.FN_DMC, BasisSet.NONE + FIXED = Functional.FIXED, BasisSet.NONE + LNO_CCSDT = Functional.LNO_CCSDT, BasisSet.NONE + MP2_CBS = Functional.MP2, BasisSet.CBS + MP2_CC_PVDZ = Functional.MP2, BasisSet.CC_PVDZ + MP2_CC_PVQZ = Functional.MP2, BasisSet.CC_PVQZ + MP2_CC_PVTZ = Functional.MP2, BasisSet.CC_PVTZ + MP2_5_CBS_ADZ = Functional.MP2_5, BasisSet.CBS_ADZ + MP2C_CBS = Functional.MP2C, BasisSet.CBS + QCISDT_CBS = Functional.QCISDT, BasisSet.CBS + SAPT0_AUG_CC_PWCVXZ = Functional.SAPT0, BasisSet.AUG_CC_PWCVXZ + SAPT0_JUN_CC_PVDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDZ + SAPT0_JUN_CC_PVDDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDDZ + SAPT0_AUG_CC_PVDDZ = Functional.SAPT0, BasisSet.AUG_CC_PVDDZ + + @property + def atom_energies_dict(self): + """Get an empty atomization energy dictionary because Interaction methods don't require this""" + return {} + + +if __name__ == "__main__": + for method in PotentialMethod: + (str(method), len(method.atom_energies_dict)) diff --git a/openqdc/utils/atomization_energies.py b/openqdc/utils/atomization_energies.py deleted file mode 100644 index d9ff2b3..0000000 --- a/openqdc/utils/atomization_energies.py +++ /dev/null @@ -1,2403 +0,0 @@ -"""Look-up tables for isolated atom energies.""" - -from typing import Dict, Tuple - -import numpy as np -from loguru import logger -from rdkit import Chem - -from openqdc.utils.atomization_energies_addon import ISOLATED_ATOM_ENERGIES_ADDON -from openqdc.utils.constants import MAX_ATOMIC_NUMBER - -atom_table = Chem.GetPeriodicTable() - -__all__ = ["chemical_symbols", "atomic_numbers", "IsolatedAtomEnergyFactory"] - -EF_KEY = Tuple[str, int] - -atomic_numbers = {} -chemical_symbols = np.array( - [ - "X", - "H", - "He", - "Li", - "Be", - "B", - "C", - "N", - "O", - "F", - "Ne", - "Na", - "Mg", - "Al", - "Si", - "P", - "S", - "Cl", - "Ar", - "K", - "Ca", - "Sc", - "Ti", - "V", - "Cr", - "Mn", - "Fe", - "Co", - "Ni", - "Cu", - "Zn", - "Ga", - "Ge", - "As", - "Se", - "Br", - "Kr", - "Rb", - "Sr", - "Y", - "Zr", - "Nb", - "Mo", - "Tc", - "Ru", - "Rh", - "Pd", - "Ag", - "Cd", - "In", - "Sn", - "Sb", - "Te", - "I", - "Xe", - "Cs", - "Ba", - "La", - "Ce", - "Pr", - "Nd", - "Pm", - "Sm", - "Eu", - "Gd", - "Tb", - "Dy", - "Ho", - "Er", - "Tm", - "Yb", - "Lu", - "Hf", - "Ta", - "W", - "Re", - "Os", - "Ir", - "Pt", - "Au", - "Hg", - "Tl", - "Pb", - "Bi", - "Po", - "At", - "Rn", - "Fr", - "Ra", - "Ac", - "Th", - "Pa", - "U", - "Np", - "Pu", - "Am", - "Cm", - "Bk", - "Cf", - "Es", - "Fm", - "Md", - "No", - "Lr", - ] -) - - -for Z, symbol in enumerate(chemical_symbols): - atomic_numbers[symbol] = Z - - -class IsolatedAtomEnergyFactory: - """ - Factory method to get the isolated atom energies for a given level of theory. - """ - - max_charge = 6 - - def __init__(self): - pass - - def __call__(self, level_of_theory: str): - """ - Wrapper to the get method - - Parameters - ---------- - level_of_theory: str - """ - return self.get(level_of_theory=level_of_theory) - - @staticmethod - def get(level_of_theory: str) -> Dict[EF_KEY, float]: - """ - Get the dict isolated atom energies for a given level of theory - - Parameters - ---------- - level_of_theory: str - Level of theory in the format "functional/basis" or "functional" if semi empirical - - Returns - ------- - dict[tuple[str, int], float] - Dictionary containing the isolated atom energies for each entry written as a tuple (atom, charge): - - {("H", 1): 0.0, ...} - - """ - level_of_theory = level_of_theory.lower() - is_dft = True - try: - func, basis = level_of_theory.split("/") - except ValueError: - func = level_of_theory - is_dft = not is_dft - functional_dict = ISOLATED_ATOM_ENERGIES.get(func, None) - if functional_dict is None: - logger.warning(f"Isolated atom energies not found for {level_of_theory}") - return ZEROS - if not is_dft: - return functional_dict - return functional_dict.get(basis, ZEROS) - - @staticmethod - def get_matrix(level_of_theory: str) -> np.ndarray: - """ - Get the matrix of isolated atom energies for a given level of theory - - Parameters - ---------- - level_of_theory: str - Level of theory in the format "functional/basis" or "functional" if semi empirical - - Returns - ------- - np.ndarray of shape (MAX_ATOMIC_NUMBER, 2 * max_charge + 1) - Matrix containing the isolated atom energies for each atom and charge written in the form: - - | | -2 | -1 | 0 | +1 | +2 | <- charges - |---|----|----|---|----|----| - | 0 | | | | | | - | 1 | | | | | | - | 2 | | | | | | - - """ - shift = IsolatedAtomEnergyFactory.max_charge - matrix = np.zeros((MAX_ATOMIC_NUMBER, shift * 2 + 1)) - tuple_hashmap = IsolatedAtomEnergyFactory.get(level_of_theory) - if tuple_hashmap is None: - return matrix - for key in tuple_hashmap.keys(): - try: - matrix[atomic_numbers[key[0]], key[1] + shift] = tuple_hashmap[key] - except KeyError: - logger.warning(f"Isolated atom energies not found for {key} and level of theory {level_of_theory}") - matrix[atomic_numbers[key[0]], key[1] + shift] = 0 - return matrix - - -ZEROS = { - ("Br", -1): 0.0, - ("Br", 0): 0.0, - ("C", -1): 0.0, - ("C", 0): 0.0, - ("C", 1): 0.0, - ("Ca", 2): 0.0, - ("Cl", -1): 0.0, - ("Cl", 0): 0.0, - ("F", -1): 0.0, - ("F", 0): 0.0, - ("H", 0): 0.0, - ("I", -1): 0.0, - ("I", 0): 0.0, - ("K", 1): 0.0, - ("Li", 1): 0.0, - ("Mg", 2): 0.0, - ("N", -1): 0.0, - ("N", 0): 0.0, - ("N", 1): 0.0, - ("Na", 1): 0.0, - ("O", -1): 0.0, - ("O", 0): 0.0, - ("O", 1): 0.0, - ("P", 0): 0.0, - ("P", 1): 0.0, - ("S", -1): 0.0, - ("S", 0): 0.0, - ("S", 1): 0.0, -} - -wb97m_d3bj_def2_tzvp = { - ("Br", -1): -2574.2451510945853, - ("Br", 0): -2574.1167240829964, - ("C", -1): -37.91424135791358, - ("C", 0): -37.87264507233593, - ("C", 1): -37.45349214963933, - ("Ca", 2): -676.9528465198214, - ("Cl", -2): -459.6072967078548, - ("Cl", -1): -460.3350243496703, - ("Cl", 0): -460.1988762285739, - ("Cl", 2): -458.7433813454319, - ("F", -1): -99.91298732343974, - ("F", 0): -99.78611622985483, - ("H", -1): -0.5027370838721212, - ("H", 0): -0.4987605100487341, - ("H", 1): 0.0, - ("I", -1): -297.8813829975981, - ("I", 0): -297.76228914445625, - ("K", 1): -599.8025677513111, - ("Li", 1): -7.285254714046546, - ("Mg", 2): -199.2688420040449, - ("N", -1): -54.602291095426494, - ("N", 0): -54.62327513368922, - ("N", 1): -54.08594142587869, - ("Na", 1): -162.11366478783253, - ("O", -1): -75.17101657391741, - ("O", 0): -75.11317840410095, - ("O", 1): -74.60241514396725, - ("P", 0): -341.3059197024934, - ("P", 1): -340.9258392474849, - ("S", -1): -398.2405387031612, - ("S", 0): -398.1599636677874, - ("S", 1): -397.7746615977658, -} -GFN1 = { - ("H", -1): -0.5678094489236601, - ("H", 0): -0.4014294744618301, - ("H", 1): 0.2350495, - ("Li", 1): 0.13691666666666666, - ("B", -3): -1.652343221335327, - ("B", -1): -1.3514075648859643, - ("B", 0): -1.1998696279038876, - ("B", 3): 2.7107996287190113, - ("C", -1): -1.9170116002810327, - ("C", 0): -1.7411359557542052, - ("C", 1): -1.1060742863488982, - ("N", -1): -3.128423313087365, - ("N", 0): -2.8988862104065958, - ("N", 1): -2.1782414865973068, - ("O", -1): -4.705386032968986, - ("O", 0): -4.352652340864803, - ("O", 1): -3.3929027848641797, - ("F", -1): -5.322297034311178, - ("F", 0): -4.9969448424630265, - ("Na", 1): 0.12295400000000001, - ("Mg", 2): 1.0016353333333334, - ("Si", 4): 5.448927240930351, - ("Si", 0): -1.625263132618416, - ("Si", -4): -4.503876330547808, - ("P", 0): -2.4250620380497385, - ("P", 1): -1.7319786163576927, - ("S", -1): -3.761566793286506, - ("S", 0): -3.535920743315634, - ("S", 1): -2.772567335542398, - ("Cl", -2): -4.177925186599567, - ("Cl", -1): -4.527948236258716, - ("Cl", 0): -4.166353944016668, - ("Cl", 2): -2.3809951798365505, - ("K", 1): 0.08160976666666667, - ("Ca", 2): 0.5662308, - ("Br", -1): -3.957113536482028, - ("Br", 0): -3.818039553459528, - ("I", -1): -4.043592677461303, - ("I", 0): -3.885757275227844, -} -GFN2 = { - ("H", -1): -0.6107466928548624, - ("H", 0): -0.3934827590437188, - ("H", 1): 0.22955216666666667, - ("Li", 1): 0.1659637, - ("B", -3): 0.4947743711421284, - ("B", -1): -0.8833252789733281, - ("B", 0): -0.9524366145568732, - ("B", 3): 2.886742362272, - ("C", -1): -1.9209221941523813, - ("C", 0): -1.7951105194038206, - ("C", 1): -1.7951105194038206, - ("N", -1): -2.8228473813671173, - ("N", 0): -2.609452454632062, - ("N", 1): -1.9127945803017519, - ("O", -1): -4.0689442489122944, - ("O", 0): -3.769421095414337, - ("O", 1): -2.948538063156781, - ("F", -1): -4.909635517185826, - ("F", 0): -4.619339955465996, - ("Na", 1): 0.19548556666666667, - ("Mg", 2): 1.3160877333333334, - ("Si", 4): 4.473259319583333, - ("Si", 0): -1.5714240856447492, - ("Si", -4): -1.0243162958137662, - ("P", 0): -2.377807088085606, - ("P", 1): -1.8635041144652795, - ("S", -1): -3.4046900452338025, - ("S", 0): -3.1482710158768508, - ("S", 1): -2.5869831371080387, - ("Cl", -2): -4.249780801412338, - ("Cl", -1): -4.785133953760966, - ("Cl", 2): -2.6084223252074965, - ("Cl", 0): -4.482525134292114, - ("K", 1): 0.19157049999999998, - ("Ca", 2): 1.1759288, - ("Br", -1): -4.332231166471951, - ("Br", 0): -4.048339370569741, - ("I", -1): -4.060355599036047, - ("I", 0): -3.7796302627467933, -} -DFTB = { - ("H", -1): -0.267450800, - ("H", 0): -0.2386004000, - ("H", 1): 0.2097500000, - ("Li", 1): 0.000000000, - ("B", -3): 0.1087536003, - ("B", -1): -0.8108828001, - ("B", 0): -0.8263560001, - ("B", 3): 1.3330350000, - ("C", -1): -1.4104987700, - ("C", 0): -1.3984936602, - ("C", 1): -1.0217885507, - ("N", -1): -2.1474619199, - ("N", 0): -2.1021839400, - ("N", 1): -1.6260059609, - ("O", -1): -3.1706232699, - ("O", 0): -3.0861916005, - ("O", 1): -2.5063599300, - ("F", -1): -4.3647240000, - ("F", 0): -4.2352190003, - ("Na", 1): 0.0825500000, - ("Mg", 2): 0.4492000000, - ("Si", 4): 0.2875390800, - ("Si", 0): -1.0920777201, - ("Si", -4): 1.9808720000, - ("P", 0): -1.6295741400, - ("P", 1): -1.2821088196, - ("S", -1): -2.3857500900, - ("S", 0): -2.2921235603, - ("S", 1): -1.8696970300, - ("Cl", -2): -3.31200000, - ("Cl", -1): -3.2238180000, - ("Cl", 0): -3.0908230002, - ("Cl", 2): -1.7244330000, - ("K", 1): 0.0678210000, - ("Ca", 2): 0.3528980000, - ("Br", -1): -3.0478250000, - ("Br", 0): -2.9228540002, - ("I", -1): -2.6981275000, - ("I", 0): -2.5796080002, -} -PM6 = { - ("H", -1): 0.20069130482, - ("H", 0): 0.08302988483033709, - ("H", 1): 0.49634827548, - ("Li", 1): 0.23429648020984556, - ("B", -3): 1.042845967149475, - ("B", -1): 0.2915413006028599, - ("B", 0): 0.2162518784591137, - ("B", 3): 2.036692812374006, - ("C", -1): 0.3702885058222273, - ("C", 0): 0.34355728762455995, - ("C", 1): 0.5942116527412356, - ("N", -1): 0.29851662685316066, - ("N", 0): 0.3266578327960236, - ("N", 1): 0.8167661499675701, - ("O", -1): 0.06245921572439598, - ("O", 0): 0.2760200570828466, - ("O", 1): 0.6881966155067099, - ("F", -1): -0.09819551592088718, - ("F", 0): 0.030103153898987902, - ("Na", 1): 0.20761332506784766, - ("Mg", 2): 0.8654790767941177, - ("Si", 4): 2.6874249452995893, - ("Si", 0): 0.19559781612694002, - ("Si", -4): 0.909424581958187, - ("P", 0): 0.1881765839215055, - ("P", 1): 0.5283679118546506, - ("S", -1): 0.00773920374050412, - ("S", 0): 0.15340740929612162, - ("S", 1): 0.5198027279290017, - ("Cl", -2): 3.87282505908, - ("Cl", -1): -0.09598933242391743, - ("Cl", 2): 1.6530454862, - ("Cl", 0): 0.04614458119325779, - ("K", 1): 0.17382321209735638, - ("Ca", 2): 0.6490542924483952, - ("Br", -1): -0.0878626123290662, - ("Br", 0): 0.04068832478896717, - ("I", -1): -0.06868953273976947, - ("I", 0): 0.038916541436059084, -} - - -# tpssh/def2-tzvp #TPSSH-D3BJ2B/def2-SVP -TMQM = { - ("H", -6): 14.217092939231382, - ("H", -5): 9.53974805964775, - ("H", -4): 5.433414842896548, - ("H", -3): 2.1119440739229214, - ("H", -1): -0.4881933665181651, - ("H", 0): -0.49932136885281153, - ("H", 1): 0.0, - ("B", -6): -20.421183965485852, - ("B", -5): -21.920626428593025, - ("B", -4): -22.962664498156805, - ("B", -3): -23.73349564958635, - ("B", -2): -24.306000788732604, - ("B", -1): -24.58548934982911, - ("B", 0): -24.637348411950693, - ("B", 1): -24.312496471473946, - ("B", 2): -23.4108738232491, - ("B", 3): -22.026461412537948, - ("B", 4): -12.44455196326006, - ("C", -6): -31.895373279742977, - ("C", -5): -33.9506463543837, - ("C", -4): -35.656553844452446, - ("C", -3): -36.69214503581623, - ("C", -2): -37.362069416465516, - ("C", -1): -37.81335057610834, - ("C", 0): -37.74581636768891, - ("C", 1): -37.39449062780137, - ("C", 2): -36.47046673082783, - ("C", 3): -34.74740633163261, - ("C", 4): -32.3971471660242, - ("C", 5): -17.940892699105923, - ("N", -6): -46.268339962295215, - ("N", -5): -49.117131020755544, - ("N", -4): -51.32537250307082, - ("N", -3): -53.1394229178753, - ("N", -2): -54.00563745554605, - ("N", -1): -54.39724479097468, - ("N", 0): -54.433552070223456, - ("N", 1): -53.904318947855266, - ("N", 2): -52.902918072844685, - ("N", 3): -51.1230205834063, - ("N", 4): -48.32975315811246, - ("N", 5): -44.766857762131444, - ("N", 6): -24.43628263625023, - ("O", -6): -64.16089634959765, - ("O", -5): -67.63170932536735, - ("O", -4): -70.44733822607806, - ("O", -3): -72.69043185216711, - ("O", -2): -74.49494376979466, - ("O", -1): -74.98766067447303, - ("O", 0): -74.89255194766493, - ("O", 1): -74.44165308621425, - ("O", 2): -73.06387655761876, - ("O", 3): -71.15693295238583, - ("O", 4): -68.26976439456558, - ("O", 5): -64.15871487985697, - ("O", 6): -59.135565014771096, - ("F", -6): -85.61158654605235, - ("F", -5): -89.58875709918351, - ("F", -4): -93.0053772425132, - ("F", -3): -95.76140511583853, - ("F", -2): -97.96750937278892, - ("F", -1): -99.68116358159514, - ("F", 0): -99.63798794044517, - ("F", 1): -98.86140542715097, - ("F", 2): -97.51156856463808, - ("F", 3): -95.2225215237081, - ("F", 4): -92.15309260335772, - ("F", 5): -87.90912397062483, - ("F", 6): -82.23308985743904, - ("Si", -6): -285.1799937308777, - ("Si", -5): -286.6172847058642, - ("Si", -4): -287.79026534707845, - ("Si", -3): -288.53191795266656, - ("Si", -2): -288.9994524077356, - ("Si", -1): -289.30338149908283, - ("Si", 0): -289.2383527972283, - ("Si", 1): -288.9846941105963, - ("Si", 2): -288.3781150254342, - ("Si", 3): -287.1591354481736, - ("Si", 4): -285.50925741472344, - ("Si", 5): -279.30789983898103, - ("Si", 6): -271.30390829058473, - ("P", -6): -335.53595307220115, - ("P", -5): -337.6945574727502, - ("P", -4): -339.13281661433933, - ("P", -3): -340.2874563462647, - ("P", -2): -340.863292209629, - ("P", -1): -341.1026931040225, - ("P", 0): -341.09451235922893, - ("P", 1): -340.7155374221294, - ("P", 2): -340.05019255182657, - ("P", 3): -338.9351163349605, - ("P", 4): -337.06106610753034, - ("P", 5): -334.68481631744487, - ("P", 6): -326.51173123115, - ("S", -6): -390.5784020593457, - ("S", -5): -393.1858499940331, - ("S", -4): -395.31729025950784, - ("S", -3): -396.68365026043057, - ("S", -2): -397.7422883113922, - ("S", -1): -398.03276257329304, - ("S", 0): -397.9253873123578, - ("S", 1): -397.522795253734, - ("S", 2): -396.6712118235141, - ("S", 3): -395.470717301252, - ("S", 4): -393.72753783666093, - ("S", 5): -391.08206624234487, - ("S", 6): -387.86503025737534, - ("Cl", -6): -450.3551787713087, - ("Cl", -5): -453.3211487176432, - ("Cl", -4): -455.871646932377, - ("Cl", -3): -457.9512132074125, - ("Cl", -2): -459.1913966706105, - ("Cl", -1): -460.09570657841857, - ("Cl", 0): -460.005267036287, - ("Cl", 1): -459.4470878162211, - ("Cl", 2): -458.53955262427075, - ("Cl", 3): -457.0971473617074, - ("Cl", 4): -455.2405360625723, - ("Cl", 5): -452.75059639963706, - ("Cl", 6): -449.21921809416574, - ("Sc", -6): -757.4518370997483, - 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("Os", -4): -89.31150823294084, - ("Os", -3): -89.88363978619724, - ("Os", -2): -90.260416698843, - ("Os", -1): -90.49437189014766, - ("Os", 0): -90.42576450549853, - ("Os", 1): -90.15503898967641, - ("Os", 2): -89.48728233357622, - ("Os", 3): -88.52064428420316, - ("Os", 4): -86.91440925803343, - ("Os", 5): -84.88976015489344, - ("Os", 6): -82.26924956935397, - ("Ir", -6): -101.30302826888877, - ("Ir", -5): -102.22232589052359, - ("Ir", -4): -103.00806168769438, - ("Ir", -3): -103.5917952098325, - ("Ir", -2): -104.00155750199649, - ("Ir", -1): -104.18698533291567, - ("Ir", 0): -104.18212920288903, - ("Ir", 1): -103.80076855263967, - ("Ir", 2): -103.15917295496453, - ("Ir", 3): -102.0377258049875, - ("Ir", 4): -100.45791646207557, - ("Ir", 5): -98.31335577772536, - ("Ir", 6): -95.64239631799757, - ("Pt", -6): -116.44150060626156, - ("Pt", -5): -117.35152029981751, - ("Pt", -3): -118.64569231731156, - ("Pt", -2): -119.07493348048287, - ("Pt", -1): -119.28395194384188, - ("Pt", 0): -119.19898314494726, - ("Pt", 1): -118.88817763171755, - ("Pt", 2): -118.17699294981111, - ("Pt", 3): -117.01416494545127, - ("Pt", 4): -115.2249098649729, - ("Pt", 5): -113.02720123979448, - ("Pt", 6): -110.20069996745082, - ("Au", -6): -132.7582845534032, - ("Au", -4): -134.46966688446687, - ("Au", -3): -135.0308104887005, - ("Au", -2): -135.47194383022386, - ("Au", -1): -135.7254446488866, - ("Au", 0): -135.65814857835585, - ("Au", 1): -135.3182379698876, - ("Au", 2): -134.55872819229756, - ("Au", 3): -133.33593424822286, - ("Au", 4): -131.59790403972784, - ("Au", 5): -129.17553810230254, - ("Au", 6): -126.31586641391426, - ("Hg", -6): -150.16795785032326, - ("Hg", -5): -151.2023599700243, - ("Hg", -3): -152.70285712633589, - ("Hg", -2): -153.12030207317588, - ("Hg", -1): -153.40069599454648, - ("Hg", 0): -153.4646356814841, - ("Hg", 1): -153.09033736226763, - ("Hg", 2): -152.39892757532584, - ("Hg", 3): -151.11053801877802, - ("Hg", 4): -149.2965421401237, - ("Hg", 5): -146.9091447381117, - ("Hg", 6): -143.83528053924022, -} - -# "wb97m-d3bj/def2-TZVPPD" -SPICE = { - ("H", -1): -0.5027370838426788, - ("H", 0): -0.4987605100487541, - ("H", 1): 0.0, - ("Li", 1): -7.285254714046117, - ("B", -3): -24.191211616488623, - ("B", -1): -24.677421752607636, - ("B", 0): -24.671520535412856, - ("B", 3): -22.051237471894204, - ("C", -1): -37.914241357934024, - ("C", 0): -37.872645072317844, - ("C", 1): -37.45349214963851, - ("N", -1): -54.602291095940885, - ("N", 0): -54.62327513391132, - ("N", 1): -54.08594142612827, - ("O", -1): -75.17101657361833, - ("O", 0): -75.11317840403545, - ("O", 1): -74.6024151438455, - ("F", -1): -99.9129873233742, - ("F", 0): -99.78611622966918, - ("Na", 1): -162.11366478753402, - ("Mg", 2): -199.26884200420963, - ("Si", 4): -285.6283113353237, - ("Si", 0): -289.413135230185, - ("Si", -4): -288.27589059244787, - ("P", 0): -341.3059197004091, - ("P", 1): -340.92583924542475, - ("S", -1): -398.24053870171247, - ("S", 0): -398.15996366615616, - ("S", 1): -397.7746615960709, - ("Cl", -2): -460.08763805127313, - ("Cl", -1): -460.33502435018204, - ("Cl", 0): -460.1988762286936, - ("Cl", 2): -458.7438528011782, - ("K", 1): -599.8025677532396, - ("Ca", 2): -676.9528465165403, - ("Br", -1): -2574.2451510820465, - ("Br", 0): -2574.1167240800246, - ("I", -1): -297.88138299501395, - ("I", 0): -297.7622891423178, -} -# "revpbe-d3(bj)/def2-tzvp" -SolvatedPeptides = { - ("H", -1): -0.4931715827683033, - ("H", 0): -0.5041476427597161, - ("H", 1): 0.0, - ("Li", 1): -7.280731201437635, - ("B", -3): -24.006372610643076, - ("B", -1): -24.660992037766704, - ("B", 0): -24.652853868669744, - ("B", 3): -22.023688582481086, - ("C", -1): -37.88698396215454, - ("C", 0): -37.845600548516586, - ("C", 1): -37.42375720909004, - ("N", -1): -54.56844448819074, - ("N", 0): -54.58772405988695, - ("N", 1): -54.04957647943518, - ("O", -1): -75.10545816278959, - ("O", 0): -75.07120398742593, - ("O", 1): -74.55841255571633, - ("F", -1): -99.83653702337733, - ("F", 0): -99.7348800787186, - ("Na", 1): -162.04202541023028, - ("Mg", 2): -199.1857779742493, - ("Si", 4): -285.5196533711662, - ("Si", 0): -289.31537776907356, - ("Si", -4): -288.11458640061954, - ("P", 0): -341.20094262951534, - ("P", 1): -340.81665455610573, - ("S", -1): -398.10497764958086, - ("S", 0): -398.04159371790865, - ("S", 1): -397.6599146755941, - ("Cl", -2): -459.3527862471638, - ("Cl", -1): -460.1836953722962, - ("Cl", 0): -460.0661711540315, - ("Cl", 2): -458.51775405333257, - ("K", 1): -599.6472569880391, - ("Ca", 2): -676.7916386065199, - ("Br", -1): -2574.0081469191155, - ("Br", 0): -2573.890240418883, - ("I", -1): -297.8357436124949, - ("I", 0): -297.72268439613055, -} -# "DSD-BLYP-D3BJ/def2-TZVPPD" -SN2RXN = { - ("H", -1): -0.4931715827683033, - ("H", 0): -0.4990585651127987, - ("H", 1): 0.0, - ("Li", 1): -7.2751828330696995, - ("B", -3): -24.127790514752746, - ("B", -1): -24.62825292497449, - ("B", 0): -24.628518170377323, - ("B", 3): -22.01440439226537, - ("C", -1): -37.85187643574064, - ("C", 0): -37.81800653654633, - ("C", 1): -37.4026616247957, - ("N", -1): -54.529773519860626, - ("N", 0): -54.55929475542038, - ("N", 1): -54.02654716655024, - ("O", -1): -75.08730105751656, - ("O", 0): -75.03632370546934, - ("O", 1): -74.53620016366052, - ("F", -1): -99.82374475663487, - ("F", 0): -99.6990797359127, - ("Na", 1): -161.96633141740327, - ("Mg", 2): -199.1186151803418, - ("Si", 4): -285.4592439444118, - ("Si", 0): -289.2354767511652, - ("Si", -4): -288.12487758144147, - ("P", 0): -341.1278868392075, - ("P", 1): -340.7469511203367, - ("S", -1): -398.0441756257772, - ("S", 0): -397.9705195592595, - ("S", 1): -397.5944122508692, - ("Cl", -2): -459.3527862471638, - ("Cl", -1): -460.13181548141955, - ("Cl", 0): -460.0006937311494, - ("Cl", 2): -458.51775405333257, - ("K", 1): -599.4901238823808, - ("Ca", 2): -676.6456698988475, - ("Br", -1): -2573.604327011817, - ("Br", 0): -2573.477602568216, - ("I", -1): -297.5733470600828, - ("I", 0): -297.4541938789708, -} -# "b3lyp/6-31g*" -QMUGS_DFT = { - ("H", -1): -0.4618190740256503, - ("H", 0): -0.5002733301377901, - ("H", 1): 0.0, - ("Li", 1): -7.284546111273075, - ("B", -3): -23.577268753399462, - ("B", -1): -24.614577395156598, - ("B", 0): -24.65435524492553, - ("B", 3): -22.018169862974275, - ("C", -1): -37.844269871879376, - ("C", 0): -37.84628033285479, - ("C", 1): -37.42731164237431, - ("N", -1): -54.52864356359092, - ("N", 0): -54.584488815424095, - ("N", 1): -54.0458621835885, - ("O", -1): -75.05272792994404, - ("O", 0): -75.06062109946738, - ("O", 1): -74.54659271939704, - ("F", -1): -99.75408410035712, - ("F", 0): -99.71553471526475, - ("Na", 1): -162.081235395777, - ("Mg", 2): -199.22734695613283, - ("Si", 4): -285.5564410277949, - ("Si", 0): -289.3717359984153, - ("Si", -4): -288.02795351148654, - ("P", 0): -341.2580911838578, - ("P", 1): -340.8765976669208, - ("S", -1): -398.16568433994024, - ("S", 0): -398.1049932797066, - ("S", 1): -397.7199808615457, - ("Cl", -2): -459.5066184980746, - ("Cl", -1): -460.25223446009306, - ("Cl", 0): -460.13624346967765, - ("Cl", 2): -458.6740467177361, - ("K", 1): -599.7247062673807, - ("Ca", 2): -676.8667395990246, - ("Br", -1): -2573.824201570383, - ("Br", 0): -2573.705283744811, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# "wb97x-d3/def2-tzvp" -ORBNET = { - ("H", -1): -0.5051390575292232, - ("H", 0): -0.5025865385814652, - ("H", 1): 0.0, - ("Li", 1): -7.289728176048259, - ("B", -3): -23.984063702375366, - ("B", -1): -24.655892805089884, - ("B", 0): -24.652426319775287, - ("B", 3): -22.068923453406843, - ("C", -1): -37.88249635015094, - ("C", 0): -37.84495506623085, - ("C", 1): -37.42572594563294, - ("N", -1): -54.566013571722955, - ("N", 0): -54.58956332659741, - ("N", 1): -54.053510120855016, - ("O", -1): -75.10770262264376, - ("O", 0): -75.07371685344017, - ("O", 1): -74.56770852466894, - ("F", -1): -99.84730255807874, - ("F", 0): -99.74441357744517, - ("Na", 1): -162.08090997566165, - ("Mg", 2): -199.2423311291131, - ("Si", 4): -285.61307018231093, - ("Si", 0): -289.36007009205474, - ("Si", -4): -288.13938913442, - ("P", 0): -341.2535866489386, - ("P", 1): -340.8713081439191, - ("S", -1): -398.17523835330115, - ("S", 0): -398.1081144325829, - ("S", 1): -397.7235371215097, - ("Cl", -2): -459.55571935610567, - ("Cl", -1): -460.26962615981756, - ("Cl", 0): -460.1472726772528, - ("Cl", 2): -458.68793188715097, - ("K", 1): -599.7560426196044, - ("Ca", 2): -676.9122500284535, - ("Br", -1): -2574.293316484485, - ("Br", 0): -2574.1721188129304, - ("I", -1): -297.8647496186801, - ("I", 0): -297.7482461760336, -} -# "wb97x-d/def2-svp" -NABLADFT = { - ("H", -1): -0.487196574630614, - ("H", 0): -0.5024927493280441, - ("H", 1): 0.0, - ("Li", 1): -7.289461512680954, - ("B", -3): -23.76326340520956, - ("B", -1): -24.616565541453497, - ("B", 0): -24.62229041950939, - ("B", 3): -22.05799995059738, - ("C", -1): -37.819977678758974, - ("C", 0): -37.79809943233551, - ("C", 1): -37.37569908192604, - ("N", -1): -54.459277717462086, - ("N", 0): -54.522416758144296, - ("N", 1): -53.98339066860825, - ("O", -1): -74.96664546628877, - ("O", 0): -74.97667950172594, - ("O", 1): -74.47138898492452, - ("F", -1): -99.66683980036512, - ("F", 0): -99.61447206028255, - ("Na", 1): -162.0226698276339, - ("Mg", 2): -199.1739400418112, - ("Si", 4): -285.52441678317916, - ("Si", 0): -289.2630396380861, - ("Si", -4): -287.76522279776617, - ("P", 0): -341.13939934765074, - ("P", 1): -340.75715448577955, - ("S", -1): -398.0129589348639, - ("S", 0): -397.9719510287289, - ("S", 1): -397.58695970543334, - ("Cl", -2): -459.17907026002734, - ("Cl", -1): -460.0809386171713, - ("Cl", 0): -459.9885726673416, - ("Cl", 2): -458.52265869014025, - ("K", 1): -599.6772169304438, - ("Ca", 2): -676.8244048230532, - ("Br", -1): -2573.9600885084546, - ("Br", 0): -2573.856581446253, - ("I", -1): -297.8445820598362, - ("I", 0): -297.7376955031015, -} -# "wb97x/6-31g(d)" -ANI1 = { - ("H", -1): -0.45658037701866955, - ("H", 0): -0.4993457316092281, - ("H", 1): 0.0, - ("Li", 1): -7.2856300653219614, - ("B", -3): -23.575157416550805, - ("B", -1): -24.603134775026213, - ("B", 0): -24.642610267398982, - ("B", 3): -22.07124234970699, - ("C", -1): -37.834042127064706, - ("C", 0): -37.83384116353608, - ("C", 1): -37.41881056856161, - ("N", -1): -54.513028620185864, - ("N", 0): -54.573313922039716, - ("N", 1): -54.036340248157515, - ("O", -1): -75.03386211245754, - ("O", 0): -75.04249624495868, - ("O", 1): -74.53884510892807, - ("F", -1): -99.7350451879463, - ("F", 0): -99.69494212517318, - ("Na", 1): -162.0682250235374, - ("Mg", 2): -199.22919949102433, - ("Si", 4): -285.5967323489095, - ("Si", 0): -289.3398443488577, - ("Si", -4): -288.0053873657048, - ("P", 0): -341.2319240654614, - ("P", 1): -340.85012602930203, - ("S", -1): -398.14261145000256, - ("S", 0): -398.0814606242194, - ("S", 1): -397.6998359561112, - ("Cl", -2): -459.479319530353, - ("Cl", -1): -460.2341096421279, - ("Cl", 0): -460.1166957612669, - ("Cl", 2): -458.6588365149308, - ("K", 1): -599.7184666927276, - ("Ca", 2): -676.8704088358037, - ("Br", -1): -2573.8502718776604, - ("Br", 0): -2573.733913792756, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# "WB97X/6-31g*" -COMP6_1 = { - ("H", -1): -0.4565803770186695, - ("H", 0): -0.4993457316092281, - ("H", 1): 0.0, - ("Li", 1): -7.285630065321961, - ("B", -3): -23.5751574165508, - ("B", -1): -24.603134775026216, - ("B", 0): -24.64261026739898, - ("B", 3): -22.071242349706992, - ("C", -1): -37.834042127064706, - ("C", 0): -37.83384116353608, - ("C", 1): -37.4188105685616, - ("N", -1): -54.5130286201859, - ("N", 0): -54.57331392203972, - ("N", 1): -54.03634024815754, - ("O", -1): -75.03386211245756, - ("O", 0): -75.0424962449587, - ("O", 1): -74.5388451089281, - ("F", -1): -99.7350451879463, - ("F", 0): -99.69494212517317, - ("Na", 1): -162.06822502353745, - ("Mg", 2): -199.2291994910244, - ("Si", 4): -285.5967323489095, - ("Si", 0): -289.3398443488578, - ("Si", -4): -288.00538736570485, - ("P", 0): -341.2319240654613, - ("P", 1): -340.85012602930215, - ("S", -1): -398.14261145000256, - ("S", 0): -398.0814606242193, - ("S", 1): -397.6998359561114, - ("Cl", -2): -459.47931953035305, - ("Cl", -1): -460.23410964212803, - ("Cl", 0): -460.1166957612671, - ("Cl", 2): -458.65883651493084, - ("K", 1): -599.7184666927277, - ("Ca", 2): -676.8704088358036, - ("Br", -1): -2573.8502718776604, - ("Br", 0): -2573.7339137927547, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# "ccsd/aug-cc-pVDZ" -ccsdaug = { - ("H", -1): -0.5240286252725133, - ("H", 0): -0.49933431543958506, - ("H", 1): 0.0, - ("Li", 1): -7.23623079003172, - ("B", -3): -24.135298809957895, - ("B", -1): -24.595731151135812, - ("B", 0): -24.591070884515084, - ("B", 3): -21.985913735106703, - ("C", -1): -37.80520563794191, - ("C", 0): -37.76484921430014, - ("C", 1): -37.35862660518426, - ("N", -1): -54.46561904421205, - ("N", 0): -54.48723914213882, - ("N", 1): -53.959899854043286, - ("O", -1): -74.96558003564495, - ("O", 0): -74.9255348291028, - ("O", 1): -74.4432579985748, - ("F", -1): -99.66462266282274, - ("F", 0): -99.54960172383534, - ("Na", 1): -161.67194573263333, - ("Mg", 2): -198.8268633109654, - ("Si", 4): -285.1795420310209, - ("Si", 0): -288.9225171059681, - ("Si", -4): -288.13012523255236, - ("P", 0): -340.80119511758613, - ("P", 1): -340.42190068851625, - ("S", -1): -397.67826887815926, - ("S", 0): -397.6146112492681, - ("S", 1): -397.2542253763525, - ("Cl", -2): -459.42201473799554, - ("Cl", -1): -459.7398865093852, - ("Cl", 0): -459.6156482951034, - ("Cl", 2): -458.1975299396907, - ("K", 1): None, # not available with this basis set - ("Ca", 2): None, # not available with this basis set - ("Br", -1): -2572.6265539931533, - ("Br", 0): -2572.5063313966352, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# "ccsd(t)/aug-cc-pVDZ" -ccsdtaug = { - ("H", -1): -0.489676276755859, - ("H", 0): -0.4993343154395853, - ("H", 1): 0.0, - ("Li", 1): -7.236230790031718, - ("B", -3): -24.14659676027675, - ("B", -1): -24.59834841644963, - ("B", 0): -24.592013924578307, - ("B", 3): -21.98591373510674, - ("C", -1): -37.80822234639533, - ("C", 0): -37.7661399495972, - ("C", 1): -37.3593489962868, - ("N", -1): -54.46970203317129, - ("N", 0): -54.488530163663306, - ("N", 1): -53.96079905255966, - ("O", -1): -74.97107484978555, - ("O", 0): -74.92736838177342, - ("O", 1): -74.44405741349318, - ("F", -1): -99.67058259815346, - ("F", 0): -99.55194323117622, - ("Na", 1): -161.67196199847683, - ("Mg", 2): -198.8269101640321, - ("Si", 4): -285.1796031904412, - ("Si", 0): -288.9239884021825, - ("Si", -4): -288.14250182593497, - ("P", 0): -340.80293105856066, - ("P", 1): -340.4231288782063, - ("S", -1): -397.68239119590464, - ("S", 0): -397.61679149962197, - ("S", 1): -397.2555638941634, - ("Cl", -1): -459.74421517568555, - ("Cl", 0): -459.6181191157645, - ("K", 1): None, # not available with this basis set - ("Ca", 2): None, # not available with this basis set - ("Br", -1): -2572.630606833861, - ("Br", 0): -2572.508930744571, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# "mp2/aug-cc-pVDZ" -mp2aug = { - ("H", -1): -0.5118536127440081, - ("H", 0): -0.4993343154395852, - ("H", 1): 0.0, - ("Li", 1): -7.2362434239942885, - ("B", -3): -24.11454063530035, - ("B", -1): -24.57403291869507, - ("B", 0): -24.568723938484855, - ("B", 3): -21.98592739023366, - ("C", -1): -37.78658968444089, - ("C", 0): -37.74289655875525, - ("C", 1): -37.33330128905729, - ("N", -1): -54.44347106000461, - ("N", 0): -54.46985977846849, - ("N", 1): -53.93770877612693, - ("O", -1): -74.95558042845218, - ("O", 0): -74.90882930239204, - ("O", 1): -74.42742702171483, - ("F", -1): -99.66810645703836, - ("F", 0): -99.5377379527871, - ("Na", 1): -161.67200581779124, - ("Mg", 2): -198.8269131203642, - ("Si", 4): -285.17950758651557, - ("Si", 0): -288.90336148257995, - ("Si", -4): -288.12382709478203, - ("P", 0): -340.78346939708916, - ("P", 1): -340.4015180393644, - ("S", -1): -397.6614469463811, - ("S", 0): -397.5953187556735, - ("S", 1): -397.236034450623, - ("Cl", -2): -459.4111711211486, - ("Cl", -1): -459.7293671162834, - ("Cl", 0): -459.5986332871817, - ("Cl", 2): -458.16109262813154, - ("K", 1): None, # not available with this basis set - ("Ca", 2): None, # not available with this basis set - ("Br", -1): -2571.9455214335435, - ("Br", 0): -2571.8203622687925, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# "mp2/def2-TZVP" -mp2def2TZVP = { - ("H", -1): -0.48253121006249655, - ("H", 0): -0.4998098322318883, - ("H", 1): 0.0, - ("Li", 1): -7.26625465274989, - ("B", -3): -23.89130329586724, - ("B", -1): -24.58967154224317, - ("B", 0): -24.59074548143485, - ("B", 3): -21.99943494200725, - ("C", -1): -37.81110910609783, - ("C", 0): -37.77471406753249, - ("C", 1): -37.36120515772786, - ("N", -1): -54.474221753525356, - ("N", 0): -54.51486367243164, - ("N", 1): -53.97922862858532, - ("O", -1): -75.00152176187984, - ("O", 0): -74.97513105465687, - ("O", 1): -74.48759502971161, - ("F", -1): -99.73457909250294, - ("F", 0): -99.62808382176112, - ("Na", 1): -161.83073450947992, - ("Mg", 2): -198.9798405609494, - ("Si", 4): -285.26774080524564, - ("Si", 0): -289.0086162111446, - ("Si", -4): -287.737519515362, - ("P", 0): -340.89251993087385, - ("P", 1): -340.5074615537276, - ("S", -1): -397.7717421040001, - ("S", 0): -397.71573728264894, - ("S", 1): -397.34975334831165, - ("Cl", -2): -459.09862455580026, - ("Cl", -1): -459.84969455647206, - ("Cl", 0): -459.7312731162239, - ("Cl", 2): -458.28486559837125, - ("K", 1): -599.1623610013563, - ("Ca", 2): -676.3191334447123, - ("Br", -1): -2572.8329868011315, - ("Br", 0): -2572.7140648042205, - ("I", -1): -297.32915651116025, - ("I", 0): -297.2135511448063, -} -# SVWN/def2-TZVP -COMP6_7 = { - ("H", -1): -0.5173468733170209, - ("H", 0): -0.4961415246858913, - ("H", 1): 0.0, - ("Li", 1): -7.182160595407815, - ("B", -3): -23.858154175760482, - ("B", -1): -24.477102446655582, - ("B", 0): -24.446672986035107, - ("B", 3): -21.78388674779827, - ("C", -1): -37.648803413486476, - ("C", 0): -37.57960202253736, - ("C", 1): -37.13377025356311, - ("N", -1): -54.268858501552714, - ("N", 0): -54.264236284313675, - ("N", 1): -53.69660297293359, - ("O", -1): -74.75021611814427, - ("O", 0): -74.68022879998783, - ("O", 1): -74.14595350398997, - ("F", -1): -99.4308126971536, - ("F", 0): -99.2855801211432, - ("Na", 1): -161.43940087938617, - ("Mg", 2): -198.482989208704, - ("Si", 4): -284.6095063412437, - ("Si", 0): None, - ("Si", -4): -287.36361152706985, - ("P", 0): -340.28781390909336, - ("P", 1): None, - ("S", -1): -396.74391290562517, - ("S", 0): -397.0472344910708, - ("S", 1): -396.6400428334645, - ("Cl", -2): None, - ("Cl", -1): -459.1427217366059, - ("Cl", 0): -457.029433121817, - ("Cl", 2): -457.5432679710133, - ("K", 1): -598.3826110301004, - ("Ca", 2): -675.4148005786843, - ("Br", -1): -2571.43279407191, - ("Br", 0): None, - ("I", -1): -297.89817894897124, - ("I", 0): None, -} -# "PBE-D3BJ2B/def2-TZVP" -COMP6_5 = { - ("H", -1): -0.4984251407077053, - ("H", 0): -0.49963874688778964, - ("H", 1): 0.0, - ("Li", 1): -7.256644236856915, - ("B", -3): -23.965651173919607, - ("B", -1): -24.61987718656591, - ("B", 0): -24.610084509857693, - ("B", 3): -21.981186468975643, - ("C", -1): -37.839839802893856, - ("C", 0): -37.79597394493031, - ("C", 1): -37.37216480722536, - ("N", -1): -54.51524854184836, - ("N", 0): -54.53214830302369, - ("N", 1): -53.99133373760564, - ("O", -1): -75.04792601078884, - ("O", 0): -75.00968214869428, - ("O", 1): -74.49434051926339, - ("F", -1): -99.77558183886408, - ("F", 0): -99.6691400940838, - ("Na", 1): -161.96413737180777, - ("Mg", 2): -199.10001096170987, - ("Si", 4): -285.4180171255296, - ("Si", 0): -289.2228701070572, - ("Si", -4): -288.0227167833236, - ("P", 0): -341.1030537066697, - ("P", 1): -340.7177213193741, - ("S", -1): -398.00391422389356, - ("S", 0): -397.93836821335026, - ("S", 1): -397.5554184472038, - ("Cl", -2): -459.386408262179, - ("Cl", -1): -460.0784728779802, - ("Cl", 0): -459.9584144179813, - ("Cl", 2): -458.5661867317756, - ("K", 1): -599.5277926006078, - ("Ca", 2): -676.665524794864, - ("Br", -1): -2573.8415230490864, - ("Br", 0): -2573.720729522128, - ("I", -1): -297.7815346863239, - ("I", 0): -297.66553802500096, -} -# "B3LYP-D3MBJ2B/def2-TZVP" -COMP6_2 = { - ("H", -1): -0.5104276111528594, - ("H", 0): -0.5021763508982502, - ("H", 1): 0.0, - ("Li", 1): -7.28605166725753, - ("B", -3): -24.00227248681287, - ("B", -1): -24.670150534162623, - ("B", 0): -24.66392221445664, - ("B", 3): -22.020454695632036, - ("C", -1): -37.89817823158867, - ("C", 0): -37.85948152785869, - ("C", 1): -37.43552078960403, - ("N", -1): -54.58873727556918, - ("N", 0): -54.60398141018468, - ("N", 1): -54.065523148633176, - ("O", -1): -75.13521710860505, - ("O", 0): -75.09628346877744, - ("O", 1): -74.57769937644677, - ("F", -1): -99.87634645410799, - ("F", 0): -99.77016379237457, - ("Na", 1): -162.09255440877646, - ("Mg", 2): -199.2394349246892, - ("Si", 4): -285.575845762374, - ("Si", 0): -289.3920722437195, - ("Si", -4): -288.17382798168956, - ("P", 0): -341.28064911053326, - ("P", 1): -340.89904032318145, - ("S", -1): -398.200223492228, - ("S", 0): -398.1324076067549, - ("S", 1): -397.7448455107872, - ("Cl", -2): -459.58678053070076, - ("Cl", -1): -460.2889124003806, - ("Cl", 0): -460.16699382696663, - ("Cl", 2): -458.70493083496865, - ("K", 1): -599.7602668684151, - ("Ca", 2): -676.9064118669689, - ("Br", -1): -2574.264312179195, - ("Br", 0): -2574.140975849301, - ("I", -1): -297.89704873064437, - ("I", 0): -297.7784640477503, -} -# "b3lyp/def2-TZVP" -COMP6_3 = { - ("H", -1): -0.5104276111528594, - ("H", 0): -0.5021763508982502, - ("H", 1): 0.0, - ("Li", 1): -7.2860516672575315, - ("B", -3): -24.002272486812885, - ("B", -1): -24.67015053416263, - ("B", 0): -24.663922214456655, - ("B", 3): -22.020454695632043, - ("C", -1): -37.89817823158866, - ("C", 0): -37.85948152785869, - ("C", 1): -37.435520789604034, - ("N", -1): -54.588737275569194, - ("N", 0): -54.603981410184666, - ("N", 1): -54.065523148633176, - ("O", -1): -75.13521710860508, - ("O", 0): -75.09628346877746, - ("O", 1): -74.57769937644687, - ("F", -1): -99.8763464541079, - ("F", 0): -99.7701637923746, - ("Na", 1): -162.0925544087764, - ("Mg", 2): -199.23943492468925, - ("Si", 4): -285.5758457623741, - ("Si", 0): -289.3920722437192, - ("Si", -4): -288.1738279816895, - ("P", 0): -341.28064911053326, - ("P", 1): -340.8990403231815, - ("S", -1): -398.2002234922283, - ("S", 0): -398.1324076067552, - ("S", 1): -397.744845510787, - ("Cl", -2): -459.58678053070065, - ("Cl", -1): -460.28891240038075, - ("Cl", 0): -460.1669938269668, - ("Cl", 2): -458.70493083496893, - ("K", 1): -599.7602668684153, - ("Ca", 2): -676.9064118669687, - ("Br", -1): -2574.264312179194, - ("Br", 0): -2574.140975849301, - ("I", -1): -297.8970487306444, - ("I", 0): -297.7784640477502, -} - -# ccsd(t)/cc-pVDZ -GDML_2 = { - ("H", -1): -0.489739656382323, - ("H", 0): -0.49927840341958285, - ("H", 1): 0.0, - ("Li", 1): -7.236223739656382, - ("B", -3): -23.61782373835322, - ("B", -1): -24.528388906235705, - ("B", 0): -24.590264050112527, - ("B", 3): -21.98588333987049, - ("C", -1): -37.688228871632006, - ("C", 0): -37.70277208656365, - ("C", 1): -37.3579597779074, - ("N", -1): -54.321974972075715, - ("N", 0): -54.373768477368074, - ("N", 1): -53.87510137954731, - ("O", -1): -74.87516352403559, - ("O", 0): -74.82827800838686, - ("O", 1): -74.30135465859384, - ("F", -1): -99.56030962418485, - ("F", 0): -99.52932183945009, - ("Na", 1): -161.67188329184694, - ("Mg", 2): -198.82669320079302, - ("Si", 4): -285.17919483395195, - ("Si", 0): -288.88085983569533, - ("Si", -4): -287.40461285633614, - ("P", 0): -340.7265584017754, - ("P", 1): -340.36984136674585, - ("S", -1): -397.63315120158666, - ("S", 0): -397.55317747510554, - ("S", 1): -397.1659426092399, - ("Cl", -1): -459.69470422539786, - ("Cl", 0): -459.60398876941906, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.2271898047749, - ("Br", -1): -2572.584907858833, - ("Br", 0): -2572.4941153123455, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# ccsd(t)/cc-pVTZ -ANI1CCX_2 = { - ("H", -1): -0.4963122609799637, - ("H", 0): -0.49980981130184293, - ("H", 1): 0.0, - ("Li", 1): -7.249353374937752, - ("B", -3): -23.793685421585884, - ("B", -1): -24.56648780776967, - ("B", 0): -24.605381789792233, - ("B", 3): -21.991368552278544, - ("C", -1): -37.747141724045164, - ("C", 0): -37.735863889731654, - ("C", 1): -37.37850843579137, - ("N", -1): -54.41337048412563, - ("N", 0): -54.42353049479941, - ("N", 1): -53.91625772121427, - ("O", -1): -74.99249367544891, - ("O", 0): -74.90337716789482, - ("O", 1): -74.36027901195692, - ("F", -1): -99.71046952902925, - ("F", 0): -99.63219230886922, - ("Na", 1): -161.68615285472157, - ("Mg", 2): -198.8436504300981, - ("Si", 4): -285.2290232109956, - ("Si", 0): -288.954195226872, - ("Si", -4): -287.62141587617776, - ("P", 0): -340.79678977311414, - ("P", 1): -340.432199862984, - ("S", -1): -397.7409199255247, - ("S", 0): -397.6361063083311, - ("S", 1): -397.2347675440139, - ("Cl", -2): -459.069378694994, - ("Cl", -1): -459.8163494320064, - ("Cl", 0): -459.70310084056786, - ("Cl", 2): -458.277524056067, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.3176100772968, - ("Br", -1): -2572.8167538662433, - ("Br", 0): -2572.702100151291, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# ccsd/cc-pVDZ -GDML_1 = { - ("H", -1): -0.49927840341958285, - ("H", 0): -0.49927840341958285, - ("H", 1): 0.0, - ("Li", 1): -7.236223739656382, - ("B", -3): -23.613877846876942, - ("B", -1): -24.52547666267111, - ("B", 0): -24.589429443373188, - ("B", 3): -21.98588333987049, - ("C", -1): -37.68362301484667, - ("C", 0): -37.69937564411741, - ("C", 1): -37.35727461654343, - ("N", -1): -54.31612564560329, - ("N", 0): -54.3667355223191, - ("N", 1): -53.871756805827864, - ("O", -1): -74.87454456240714, - ("O", 0): -74.82074180638969, - ("O", 1): -74.29143146516834, - ("F", -1): -99.55969095436343, - ("F", 0): -99.5284215563597, - ("Na", 1): -161.67186865791962, - ("Mg", 2): -198.826650230425, - ("Si", 4): -285.17913845059644, - ("Si", 0): -288.87753485972564, - ("Si", -4): -287.40275985231415, - ("P", 0): -340.7210732625289, - ("P", 1): -340.3662836136086, - ("S", -1): -397.631810717651, - ("S", 0): -397.54760940641853, - ("S", 1): -397.15909131565013, - ("Cl", -2): -458.6471183178738, - ("Cl", -1): -459.6933866998589, - ("Cl", 0): -459.60268687745884, - ("Cl", 2): -458.1932998145885, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.2265307613668, - ("Br", -1): -2572.5834492880094, - ("Br", 0): -2572.492623348252, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# ccsd/cc-pVTZ -CCSD_VTZ = { - ("H", -1): -0.49631226097996367, - ("H", 0): -0.49980981130184293, - ("H", 1): 0.0, - ("Li", 1): -7.249353374937752, - ("B", -3): -23.78682468678494, - ("B", -1): -24.56193370904525, - ("B", 0): -24.60388179904298, - ("B", 3): -21.991368552278544, - ("C", -1): -37.74093800618891, - ("C", 0): -37.73042268826894, - ("C", 1): -37.377165803324715, - ("N", -1): -54.40441588438247, - ("N", 0): -54.4152043962678, - ("N", 1): -53.91038920924042, - ("O", -1): -74.98771409352835, - ("O", 0): -74.89293727915536, - ("O", 1): -74.34899994406153, - ("F", -1): -99.70481088713056, - ("F", 0): -99.62851668514091, - ("Na", 1): -161.68598877560345, - ("Mg", 2): -198.84332758531946, - ("Si", 4): -285.228514965889, - ("Si", 0): -288.9476846603088, - ("Si", -4): -287.6138873496766, - ("P", 0): -340.78870701737065, - ("P", 1): -340.42522678302885, - ("S", -1): -397.73415929387704, - ("S", 0): -397.62619555322124, - ("S", 1): -397.225460043223, - ("Cl", -2): -459.06087948746443, - ("Cl", -1): -459.80856103622415, - ("Cl", 0): -459.69693046874454, - ("Cl", 2): -458.26687876975234, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.3160445414744, - ("Br", -1): -2572.8073946290465, - ("Br", 0): -2572.694327605488, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# hf/cc-pVDZ -ANI1X_1 = { - ("H", -1): -0.4488383380351602, - ("H", 0): -0.4992784034195828, - ("H", 1): 0.0, - ("Li", 1): -7.236120435571012, - ("B", -3): -23.517631518350836, - ("B", -1): -24.43849458753095, - ("B", 0): -24.52995828509406, - ("B", 3): -21.98542712791857, - ("C", -1): -37.57949842909864, - ("C", 0): -37.59598618627132, - ("C", 1): -37.28952528470851, - ("N", -1): -54.170756777551894, - ("N", 0): -54.251655645342815, - ("N", 1): -53.75577765594358, - ("O", -1): -74.72122641123744, - ("O", 0): -74.66528700138886, - ("O", 1): -74.16935785917661, - ("F", -1): -99.3660232395006, - ("F", 0): -99.37525020985224, - ("Na", 1): -161.67106997000676, - ("Mg", 2): -198.82420265081305, - ("Si", 4): -285.17413886038224, - ("Si", 0): -288.7869064370983, - ("Si", -4): -287.3055013422455, - ("P", 0): -340.6188035921855, - ("P", 1): -340.26328028589194, - ("S", -1): -397.506997287547, - ("S", 0): -397.4131194811572, - ("S", 1): -397.04821663752654, - ("Cl", -2): -458.49341773983207, - ("Cl", -1): -459.54222556583767, - ("Cl", 0): -459.4711432886898, - ("Cl", 2): -458.07541032143655, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.1457625057777, - ("Br", -1): -2571.766685524917, - ("Br", 0): -2571.6943737649776, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# hf/cc-pVTZ -ANI1X_3 = { - ("H", -1): -0.4668418892599132, - ("H", 0): -0.49980981130184304, - ("H", 1): 0.0, - ("Li", 1): -7.236381928884647, - ("B", -3): -23.654030528094694, - ("B", -1): -24.45440782122731, - ("B", 0): -24.532065412570418, - ("B", 3): -21.985654326745827, - ("C", -1): -37.6036322232934, - ("C", 0): -37.602187116127666, - ("C", 1): -37.294742506720475, - ("N", -1): -54.20897619252452, - ("N", 0): -54.263903101255586, - ("N", 1): -53.765473796977965, - ("O", -1): -74.76618798136187, - ("O", 0): -74.6842428689006, - ("O", 1): -74.18751432538998, - ("F", -1): -99.42428986904464, - ("F", 0): -99.40551931536073, - ("Na", 1): -161.67601880318512, - ("Mg", 2): -198.82947207595663, - ("Si", 4): -285.1793556127226, - ("Si", 0): -288.7945961163259, - ("Si", -4): -287.41256067563575, - ("P", 0): -340.6294583289231, - ("P", 1): -340.2717794204319, - ("S", -1): -397.5319459632172, - ("S", 0): -397.4249161291449, - ("S", 1): -397.06067984991046, - ("Cl", -2): -458.80494925757927, - ("Cl", -1): -459.5646668064105, - ("Cl", 0): -459.4854291853036, - ("Cl", 2): -458.09232019709674, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.1540716436532, - ("Br", -1): -2572.528468875192, - ("Br", 0): -2572.445069318686, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} - -# mp2/cc-pVDZ -DES1 = { - ("H", -1): -0.46472136044848017, - ("H", 0): -0.4992784034195828, - ("H", 1): 0.0, - ("Li", 1): -7.236236031279599, - ("B", -3): -23.59075634654498, - ("B", -1): -24.496049160245956, - ("B", 0): -24.56749154944109, - ("B", 3): -21.985897030619704, - ("C", -1): -37.65666509987848, - ("C", 0): -37.66302875884139, - ("C", 1): -37.3321238689667, - ("N", -1): -54.28620525567718, - ("N", 0): -54.334987200983385, - ("N", 1): -53.827357208281775, - ("O", -1): -74.86327217217499, - ("O", 0): -74.78617322485147, - ("O", 1): -74.25332362507456, - ("F", -1): -99.55668287878551, - ("F", 0): -99.51775797009576, - ("Na", 1): -161.67192521516694, - ("Mg", 2): -198.82669914019823, - ("Si", 4): -285.1791105165065, - ("Si", 0): -288.8472784365606, - ("Si", -4): -287.3919999801635, - ("P", 0): -340.6925553040255, - ("P", 1): -340.33066918694686, - ("S", -1): -397.61602048346754, - ("S", 0): -397.5157894668129, - ("S", 1): -397.126843359414, - ("Cl", -2): -458.63292301888237, - ("Cl", -1): -459.68240407270594, - ("Cl", 0): -459.5865928328137, - ("Cl", 2): -458.1568260632668, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.2188060975801, - ("Br", -1): -2571.903217203978, - ("Br", 0): -2571.8074873037867, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} - -# mp2/cc-pVQZ -DES2 = { - ("H", -1): -0.49885469416811784, - ("H", 0): -0.4999455685829884, - ("H", 1): 0.0, - ("Li", 1): -7.250250946178424, - ("B", -3): -23.881056379140478, - ("B", -1): -24.562769033198762, - ("B", 0): -24.601332055304802, - ("B", 3): -22.00384581220691, - ("C", -1): -37.78757616460555, - ("C", 0): -37.72055375923268, - ("C", 1): -37.374641050923756, - ("N", -1): -54.42675509155296, - ("N", 0): -54.41599555658964, - ("N", 1): -53.89571949369111, - ("O", -1): -75.03532831936059, - ("O", 0): -74.89960636766679, - ("O", 1): -74.42732171580235, - ("F", -1): -99.77773243315134, - ("F", 0): -99.66592682518191, - ("Na", 1): -161.68639387893282, - ("Mg", 2): -198.85342876070732, - ("Si", 4): -285.21266596906895, - ("Si", 0): -288.9153023940409, - ("Si", -4): -287.84995588475664, - ("P", 0): -340.78254912688595, - ("P", 1): -340.41137033923945, - ("S", -1): -397.764457176497, - ("S", 0): -397.63328479696963, - ("S", 1): -397.2291889048987, - ("Cl", -2): -459.276002809114, - ("Cl", -1): -459.85575358503627, - ("Cl", 0): -459.725756402736, - ("Cl", 2): -458.27234841921444, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.353471955094, - ("Br", -1): -2572.9216392833405, - ("Br", 0): -2572.79376070567, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} -# pbe/def2-tzvp -ISO17 = { - ("H", -1): -0.4984251407077052, - ("H", 0): -0.4996387468896132, - ("H", 1): 0.0, - ("Li", 1): -7.256644236856955, - ("B", -3): -23.935382459402287, - ("B", -1): -24.585965866081416, - ("B", 0): -24.610084509908482, - ("B", 3): -21.98118646897415, - ("C", -1): -37.77594560897306, - ("C", 0): -37.732895049756756, - ("C", 1): -37.38238697233679, - ("N", -1): -54.441487575279545, - ("N", 0): -54.43218609912527, - ("N", 1): -53.89863329199101, - ("O", -1): -75.04792601076215, - ("O", 0): -74.9084975444151, - ("O", 1): -74.35740906502845, - ("F", -1): -99.77558183886431, - ("F", 0): -99.66914009406862, - ("Na", 1): -161.9641373718238, - ("Mg", 2): -199.1000109617099, - ("Si", 4): -285.4180171255296, - ("Si", 0): -289.2015108290971, - ("Si", -4): -288.02271678330254, - ("P", 0): -341.06484223053843, - ("P", 1): -340.68322234698707, - ("S", -1): -398.00391422392744, - ("S", 0): -397.9053091661701, - ("S", 1): -397.5008759502245, - ("Cl", -2): -459.38640826217886, - ("Cl", -1): -460.0784728780043, - ("Cl", 0): -459.95841441797796, - ("Cl", 2): -458.566186731762, - ("K", 1): -599.5277926006352, - ("Ca", 2): -676.6655247948639, - ("Br", -1): -2573.8415230488945, - ("Br", 0): -2573.720729522105, - ("I", -1): -297.7815346863186, - ("I", 0): -297.66553802494457, -} - - -# hf/cc-pVQZ -ANI1X_2 = { - ("H", -1): -0.47386028485392406, - ("H", 0): -0.49994556858298844, - ("H", 1): 0.0, - ("Li", 1): -7.236386237851972, - ("B", -3): -23.74309031828107, - ("B", -1): -24.46286773184739, - ("B", 0): -24.5329645824744, - ("B", 3): -21.986158801102064, - ("C", -1): -37.66896328779905, - ("C", 0): -37.604262031495196, - ("C", 1): -37.29646463702154, - ("N", -1): -54.22426108804101, - ("N", 0): -54.26750374803837, - ("N", 1): -53.76849831230501, - ("O", -1): -74.78286297582162, - ("O", 0): -74.68967002333635, - ("O", 1): -74.19286214550267, - ("F", -1): -99.44462949539432, - ("F", 0): -99.41376829607128, - ("Na", 1): -161.67672032176134, - ("Mg", 2): -198.83037897754207, - ("Si", 4): -285.1803724364078, - ("Si", 0): -288.79743501319945, - ("Si", -4): -287.65204471889274, - ("P", 0): -340.63262408709096, - ("P", 1): -340.27442412596326, - ("S", -1): -397.54055244875906, - ("S", 0): -397.42820343953593, - ("S", 1): -397.06412575498064, - ("Cl", -2): -458.978571599394, - ("Cl", -1): -459.57282279413744, - ("Cl", 0): -459.4890928627921, - ("Cl", 2): -458.0963453990511, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.1542980250254, - ("Br", -1): -2572.5345236382864, - ("Br", 0): -2572.448003418184, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} - - -# mp2/cc-pVTZ -DES3 = { - ("H", -1): -0.4891625462679369, - ("H", 0): -0.49980981130184304, - ("H", 1): 0.0, - ("Li", 1): -7.24726155786237, - ("B", -3): -23.763643794842856, - ("B", -1): -24.53409654753541, - ("B", 0): -24.583383154203396, - ("B", 3): -21.991094434286477, - ("C", -1): -37.71496709817741, - ("C", 0): -37.69583488009523, - ("C", 1): -37.35364857976649, - ("N", -1): -54.37687246581612, - ("N", 0): -54.38498928095387, - ("N", 1): -53.86758718077272, - ("O", -1): -74.97696880669871, - ("O", 0): -74.85981462857248, - ("O", 1): -74.3128417784704, - ("F", -1): -99.70562180844765, - ("F", 0): -99.61731492045887, - ("Na", 1): -161.68534038705675, - ("Mg", 2): -198.84302024453982, - ("Si", 4): -285.22727858476895, - ("Si", 0): -288.9183509250862, - ("Si", -4): -287.5995448051336, - ("P", 0): -340.75961526664724, - ("P", 1): -340.3904498977919, - ("S", -1): -397.7141036332652, - ("S", 0): -397.5920220310466, - ("S", 1): -397.19206598949114, - ("Cl", -2): -459.0459580553311, - ("Cl", -1): -459.79402765207186, - ("Cl", 0): -459.67567575694216, - ("Cl", 2): -458.22960655909685, - ("K", 1): None, # not available with this basis set - ("Ca", 2): -676.3023664599882, - ("Br", -1): -2572.801814668155, - ("Br", 0): -2572.6834739695705, - ("I", -1): None, # not available with this basis set - ("I", 0): None, # not available with this basis set -} - -# pbe0/def2-tzvp -QM7X_DFT = { - ("H", -1): -0.5000012696776297, - ("H", 0): -0.5010619187567116, - ("H", 1): 0.0, - ("Li", 1): -7.262402336780465, - ("B", -3): -23.93538245940231, - ("B", -1): -24.58596586608141, - ("B", 0): -24.618279526937158, - ("B", 3): -21.993880405036222, - ("C", -1): -37.775945608973075, - ("C", 0): -37.73289504975675, - ("C", 1): -37.38238697233677, - ("N", -1): -54.4414875752795, - ("N", 0): -54.43218609912527, - ("N", 1): -53.898633291991025, - ("O", -1): -75.04858314388663, - ("O", 0): -74.9084975444151, - ("O", 1): -74.35740906502848, - ("F", -1): -99.77378866090523, - ("F", 0): -99.67618937527747, - ("Na", 1): -161.98136849490916, - ("Mg", 2): -199.1241396537923, - ("Si", 4): -285.4539026316095, - ("Si", 0): -289.20151082909706, - ("Si", -4): -288.04650100943854, - ("P", 0): -341.06484223053843, - ("P", 1): -340.6832223469869, - ("S", -1): -398.03842612700186, - ("S", 0): -397.90530916617007, - ("S", 1): -397.5008759502245, - ("Cl", -2): -459.4152688089829, - ("Cl", -1): -460.11739716845636, - ("Cl", 0): -459.9974100829532, - ("Cl", 2): -458.6052342125039, - ("K", 1): -599.5783201878277, - ("Ca", 2): -676.7194481655977, - ("Br", -1): -2573.9328383617813, - ("Br", 0): -2573.8118913577364, - ("I", -1): -297.8097622358941, - ("I", 0): -297.6931741613416, -} - -# LEVEL OF THEORY: WB97M-V/def2-tzvp -COMP6_9 = { - ("H", -1): -0.5043034149209957, - ("H", 0): -0.4942304316867456, - ("H", 1): 0.0, - ("Li", 1): -7.275845986964876, - ("B", -3): -23.944386486890433, - ("B", -1): -24.620648350767315, - ("B", 0): -24.649626180737634, - ("B", 3): -22.041679002146115, - ("C", -1): -37.81902657653025, - ("C", 0): -37.78784557278033, - ("C", 1): -37.43099787866309, - ("N", -1): -54.50330209852381, - ("N", 0): -54.48942541262065, - ("N", 1): -53.97039551980893, - ("O", -1): -75.10937339867125, - ("O", 0): -74.98274472768641, - ("O", 1): -74.42816465620183, - ("F", -1): -99.8448159370651, - ("F", 0): -99.74528654206127, - ("Na", 1): -162.06872009995914, - ("Mg", 2): -199.22338375053474, - ("Si", 4): -285.5821192636676, - ("Si", 0): -289.31658008917617, - ("Si", -4): -288.11126408870666, - ("P", 0): -341.2109132073535, - ("P", 1): -340.8136624526414, - ("S", -1): -398.1550625555495, - ("S", 0): -398.0362575878335, - ("S", 1): -397.63036775088466, - ("Cl", -2): -459.52873734619544, - ("Cl", -1): -460.24520403058557, - ("Cl", 0): -460.12503955811985, - ("Cl", 2): -458.6770781144964, - ("K", 1): -599.7242257909018, - ("Ca", 2): -676.8737360488551, - ("Br", -1): -2574.0859799330883, - ("Br", 0): -2573.967555604986, - ("I", -1): -297.7777930229968, - ("I", 0): -297.66455265533017, -} - -# hf/def2-tzvp -HF_DEF2 = { - ("H", -1): -0.4668133747908114, - ("H", 0): -0.4998098322318885, - ("H", 1): 0.0, - ("Li", 1): -7.236374246714073, - ("B", -3): -23.74140302512685, - ("B", -1): -24.462195925378662, - ("B", 0): -24.53233202503875, - ("B", 3): -21.985926089783565, - ("C", -1): -37.613473799868544, - ("C", 0): -37.603219252494, - ("C", 1): -37.295541183753926, - ("N", -1): -54.223174834464814, - ("N", 0): -54.266099796938654, - ("N", 1): -53.76717547003795, - ("O", -1): -74.78142147694243, - ("O", 0): -74.68804805190297, - ("O", 1): -74.19115875887655, - ("F", -1): -99.44317910914634, - ("F", 0): -99.41179977280933, - ("Na", 1): -161.67025708598274, - ("Mg", 2): -198.82300763311338, - ("Si", 4): -285.17360760657004, - ("Si", 0): -288.7894100524365, - ("Si", -4): -287.5042786445288, - ("P", 0): -340.6233882863439, - ("P", 1): -340.26541318034015, - ("S", -1): -397.5252097143351, - ("S", 0): -397.4176274212401, - ("S", 1): -397.0534456500219, - ("Cl", -2): -458.7948759929542, - ("Cl", -1): -459.55564984013716, - ("Cl", 0): -459.47680800709793, - ("Cl", 2): -458.0838125597828, - ("K", 1): -599.0060338509219, - ("Ca", 2): -676.1418445564589, - ("Br", -1): -2572.4811033491237, - ("Br", 0): -2572.398074528429, - ("I", -1): -296.7409981252531, - ("I", 0): -296.6585948224954, -} -ANI1X_8 = { - ("H", -1): -0.5043034149209957, - ("H", 0): -0.5013136410415637, - ("H", 1): 0.0, - ("Li", 1): -7.286464366413948, - ("B", -3): -23.86534129296109, - ("B", -1): -24.613473886395223, - ("B", 0): -24.65142963156562, - ("B", 3): -22.073004626190233, - ("C", 0): -37.780134440896255, - ("N", -1): -54.481657808873116, - ("N", 0): -54.48280823582692, - ("N", 1): -53.95708783281901, - ("O", -1): -75.09104966465256, - ("O", 0): -74.97131697424727, - ("O", 1): -74.41885693671637, - ("F", -1): -99.82474743242214, - ("F", 0): -99.73990054006921, - ("Na", 1): -162.08501075159776, - ("Mg", 2): -199.24620625842113, - ("Si", 4): -285.6197527177925, - ("Si", 0): -289.323387632431, - ("Si", -4): -288.04657476482333, - ("P", 0): -341.1958015245573, - ("P", 1): -340.8193558685238, - ("S", -1): -398.1805976553139, - ("S", 0): -398.0529588010547, - ("S", 1): -397.69734443410385, - ("Cl", -2): -459.5595393232076, - ("Cl", -1): -460.2768559014631, - ("Cl", 0): -460.1543938788908, - ("Cl", 2): -458.6962780587144, - ("K", 1): None, - ("Ca", 2): -676.921587688464, - ("Br", -1): -2574.3069571951482, - ("Br", 0): -2574.1862987794157, - ("I", -1): None, - ("I", 0): None, -} -# FF ttm2.1-f, calculated with ttm3-f f90 routine -# Link: https://www.pnnl.gov/science/ttm3f.asp -# For isolated atoms doesn't change as it is always 0 -# Typed down for clarity -TTM2 = { - ("H", 0): 0.0, - ("O", 0): 0.0, -} - - -def merge(a: dict, b: dict, path=[]): - for key in b: - if key in a: - if isinstance(a[key], dict) and isinstance(b[key], dict): - merge(a[key], b[key], path + [str(key)]) - elif a[key] != b[key]: - raise Exception("Conflict at " + ".".join(path + [str(key)])) - else: - a[key] = b[key] - return a - - -ISOLATED_ATOM_ENERGIES_ORIGINAL = { - # DFT - "wb97x": { - "6-31g*": COMP6_1, - "6-31g(d)": ANI1, - "cc-pvtz": ANI1X_8, - }, - "wb97x-d": {"def2-svp": NABLADFT}, - "wb97x-d3": {"def2-tzvp": ORBNET}, - "wb97m": { - "def2-tzvp": COMP6_9, - }, - "wb97m-d3bj": {"def2-tzvp": wb97m_d3bj_def2_tzvp, "def2-tzvppd": SPICE}, - "tpssh": {"def2-tzvp": TMQM}, - "revpbe-d3(bj)": {"def2-tzvp": SolvatedPeptides}, - "dsd-blyp-d3(bj)": {"def2-tzvp": SN2RXN}, - "b3lyp": { - "6-31g*": QMUGS_DFT, - "def2-tzv": COMP6_3, - }, - "b3lyp-d3mbj": {"def2-tzvp": COMP6_2}, - "pbe-d3bj": { - "def2-tzvp": COMP6_5, - }, - "hf": { - "def2-tzvp": HF_DEF2, - "cc-pvdz": ANI1X_1, - "cc-pvqz": ANI1X_2, - "cc-pvtz": ANI1X_3, - }, - "svwn": { - "def2-tzv": COMP6_7, - }, - # PAW - "pbe0": { - "mbd": QM7X_DFT, - }, - "pbe": { - "vdw-ts": ISO17, - "mbd": ISO17, - "def2-tzvp": ISO17, - }, - # HIGHER LEVEL OF THEORY - "ccsd": { - "cc-pvdz": GDML_1, - "cc-pvtz": CCSD_VTZ, - }, - "tccsd(t)": { - "cc-pvdz": ANI1CCX_2, - }, - "ccsd(t)": { - "cc-pvdz": GDML_2, - "cc-pvtz": ANI1CCX_2, - "cbs": ccsdtaug, - "nn": None, # ML Calculated - }, - "mp2": { - "cc-pvdz": DES1, - "cc-pvqz": DES2, - "cc-pvtz": DES3, - "cbs": mp2aug, - }, - # SAPT0 - "sapt0": { - "aug-cc-pwcvxz": None, # DOESNT MAKE SENSE - }, - # SEMI EMPIRICAL - "gfn2_xtb": GFN2, - "gfn1_xtb": GFN1, - "dft3b": DFTB, - "pm6": PM6, - # FF - "ttm2.1-f": TTM2, -} -# update dictionary without overriding the dictionary inside -ISOLATED_ATOM_ENERGIES = merge(ISOLATED_ATOM_ENERGIES_ORIGINAL, ISOLATED_ATOM_ENERGIES_ADDON) diff --git a/openqdc/utils/constants.py b/openqdc/utils/constants.py index f65834a..0db0336 100644 --- a/openqdc/utils/constants.py +++ b/openqdc/utils/constants.py @@ -1,5 +1,10 @@ from typing import Final, List +import numpy as np +from rdkit import Chem + +MAX_CHARGE: Final[int] = 6 + NB_ATOMIC_FEATURES: Final[int] = 5 MAX_ATOMIC_NUMBER: Final[int] = 119 @@ -25,3 +30,7 @@ "rms": None, }, } + +ATOM_TABLE = Chem.GetPeriodicTable() +ATOM_SYMBOLS = np.array(["X"] + [ATOM_TABLE.GetElementSymbol(z) for z in range(1, 118)]) +ATOMIC_NUMBERS = {symbol: Z for Z, symbol in enumerate(ATOM_SYMBOLS)} diff --git a/openqdc/utils/io.py b/openqdc/utils/io.py index 9acb8c0..81bff3e 100644 --- a/openqdc/utils/io.py +++ b/openqdc/utils/io.py @@ -18,7 +18,8 @@ from rdkit.Chem import MolFromXYZFile from tqdm import tqdm -from openqdc.utils.molecule import atom_table, z_to_formula +from openqdc.utils.constants import ATOM_TABLE +from openqdc.utils.molecule import z_to_formula gcp_filesys = fsspec.filesystem("gs") # entry point for google bucket (need gsutil permission) gcp_filesys_public = fsspec.filesystem("https") # public API for download @@ -265,7 +266,7 @@ def extract_entry( energy_target_names: List[str], force_target_names: Optional[List[str]] = None, ) -> Dict[str, np.ndarray]: - x = np.array([atom_table.GetAtomicNumber(s) for s in df["symbols"][i]]) + x = np.array([ATOM_TABLE.GetAtomicNumber(s) for s in df["symbols"][i]]) xs = np.stack((x, np.zeros_like(x)), axis=-1) positions = df["geometry"][i].reshape((-1, 3)) energies = np.array([df[k][i] for k in energy_target_names]) diff --git a/openqdc/utils/molecule.py b/openqdc/utils/molecule.py index 6b48cc5..e9ff6a2 100644 --- a/openqdc/utils/molecule.py +++ b/openqdc/utils/molecule.py @@ -6,9 +6,7 @@ from numpy import ndarray from rdkit import Chem -from openqdc.utils.atomization_energies import chemical_symbols - -atom_table = Chem.GetPeriodicTable() +from openqdc.utils.constants import ATOM_SYMBOLS # molecule group classification for DES datasets molecule_groups = { @@ -408,7 +406,7 @@ def z_to_formula(z): idxs = np.argsort(u) u, c = u[idxs], c[idxs] - return "".join([f"{chemical_symbols[u[i]]}{c[i] if c[i] > 1 else ''}" for i in range(len(u))]) + return "".join([f"{ATOM_SYMBOLS[u[i]]}{c[i] if c[i] > 1 else ''}" for i in range(len(u))]) def get_atomic_number(mol: Chem.Mol): diff --git a/tests/test_dummy.py b/tests/test_dummy.py index f82376c..f761372 100644 --- a/tests/test_dummy.py +++ b/tests/test_dummy.py @@ -1,10 +1,6 @@ """Path hack to make tests work.""" from openqdc.datasets.potential.dummy import Dummy # noqa: E402 -from openqdc.utils.atomization_energies import ( - ISOLATED_ATOM_ENERGIES, - IsolatedAtomEnergyFactory, -) def test_dummy(): @@ -13,9 +9,9 @@ def test_dummy(): assert ds[100] -def test_is_at_factory(): - res = IsolatedAtomEnergyFactory.get("mp2/cc-pvdz") - assert len(res) == len(ISOLATED_ATOM_ENERGIES["mp2"]["cc-pvdz"]) - res = IsolatedAtomEnergyFactory.get("PM6") - assert len(res) == len(ISOLATED_ATOM_ENERGIES["pm6"]) - assert isinstance(res[("H", 0)], float) +# def test_is_at_factory(): +# res = IsolatedAtomEnergyFactory.get("mp2/cc-pvdz") +# assert len(res) == len(ISOLATED_ATOM_ENERGIES["mp2"]["cc-pvdz"]) +# res = IsolatedAtomEnergyFactory.get("PM6") +# assert len(res) == len(ISOLATED_ATOM_ENERGIES["pm6"]) +# assert isinstance(res[("H", 0)], float) diff --git a/tests/test_filedataset.py b/tests/test_filedataset.py index 5a4c605..5576ab9 100644 --- a/tests/test_filedataset.py +++ b/tests/test_filedataset.py @@ -3,6 +3,7 @@ import pytest from openqdc.datasets.io import XYZDataset +from openqdc.methods.enums import PotentialMethod @pytest.fixture @@ -21,7 +22,7 @@ def xyz_filelike(): def test_xyz_dataset(xyz_filelike): - ds = XYZDataset(path=[xyz_filelike], level_of_theory="b3lyp/6-31g*") + ds = XYZDataset(path=[xyz_filelike], level_of_theory=PotentialMethod.B3LYP_6_31G_D) assert len(ds) == 2 assert len(ds.numbers) == 3 assert ds[1].energies == -20.0