Added unit fixes and energy names for qm7x

valence-labs · May 30, 2024 · 9b5f689 · 9b5f689
1 parent 5e1a3b4
commit 9b5f689
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Showing 5 changed files with 10 additions and 10 deletions.
diff --git a/openqdc/datasets/potential/comp6.py b/openqdc/datasets/potential/comp6.py
@@ -26,8 +26,8 @@ class COMP6(BaseDataset):
 
     # watchout that forces are stored as -grad(E)
     __energy_unit__ = "kcal/mol"
-    __distance_unit__ = "bohr"  # bohr
-    __forces_unit__ = "kcal/mol/bohr"
+    __distance_unit__ = "ang"  # angstorm
+    __forces_unit__ = "kcal/mol/ang"
 
     __energy_methods__ = [
         PotentialMethod.WB97X_6_31G_D,  # "wb97x/6-31g*",

diff --git a/openqdc/datasets/potential/gdml.py b/openqdc/datasets/potential/gdml.py
@@ -54,8 +54,8 @@ class GDML(BaseDataset):
     ]
 
     __energy_unit__ = "kcal/mol"
-    __distance_unit__ = "bohr"
-    __forces_unit__ = "kcal/mol/bohr"
+    __distance_unit__ = "ang"
+    __forces_unit__ = "kcal/mol/ang"
     __links__ = {
         "gdb7_9.hdf5.gz": "https://zenodo.org/record/3588361/files/208.hdf5.gz",
         "gdb10_13.hdf5.gz": "https://zenodo.org/record/3588364/files/209.hdf5.gz",

diff --git a/openqdc/datasets/potential/iso_17.py b/openqdc/datasets/potential/iso_17.py
@@ -40,8 +40,8 @@ class ISO17(BaseDataset):
     ]
 
     __energy_unit__ = "ev"
-    __distance_unit__ = "bohr"  # bohr
-    __forces_unit__ = "ev/bohr"
+    __distance_unit__ = "ang"  # bohr
+    __forces_unit__ = "ev/ang"
     __links__ = {"iso_17.hdf5.gz": "https://zenodo.org/record/3585907/files/216.hdf5.gz"}
 
     def __smiles_converter__(self, x):

diff --git a/openqdc/datasets/potential/qm7x.py b/openqdc/datasets/potential/qm7x.py
@@ -57,7 +57,7 @@ class QM7X(BaseDataset):
 
     __energy_methods__ = [PotentialMethod.PBE0_DEF2_TZVP, PotentialMethod.DFT3B]  # "pbe0/def2-tzvp", "dft3b"]
 
-    energy_target_names = ["ePBE0", "eMBD"]
+    energy_target_names = ["ePBE0+MBD", "eDFTB+MBD"]
 
     __force_mask__ = [True, True]
 

diff --git a/openqdc/datasets/potential/solvated_peptides.py b/openqdc/datasets/potential/solvated_peptides.py
@@ -41,9 +41,9 @@ class SolvatedPeptides(BaseDataset):
     ]
 
     # TO CHECK
-    __energy_unit__ = "hartree"
-    __distance_unit__ = "bohr"
-    __forces_unit__ = "hartree/bohr"
+    __energy_unit__ = "ev"
+    __distance_unit__ = "ang"
+    __forces_unit__ = "ev/ang"
     __links__ = {"solvated_peptides.hdf5.gz": "https://zenodo.org/record/3585804/files/213.hdf5.gz"}
 
     def __smiles_converter__(self, x):