BPA docstrings

openqdc/datasets/potential/bpa.py

@@ -15,14 +15,21 @@ def read_bpa_record(subset: str, atoms: Atoms) -> Dict[str, Any]:
         forces=atoms.get_forces().reshape(-1, 3, 1).astype(np.float32),
         atomic_inputs=np.column_stack((atoms.numbers, atoms.get_initial_charges(), atoms.positions)).astype(np.float32),
         n_atoms=np.array([len(atoms)], dtype=np.int32),
-        split = np.array([subset.item().split("_")[0]])
+        split=np.array([subset.item().split("_")[0]]),
     )
 
 
 class BPA(BaseDataset):
     """
-    _summary_
-
+    BPA (or 3BPA) dataset is a dataset consisting of a flexible druglike
+    molecule 3-(benzyloxy)pyridin-2-amine. This dataset features
+    complex dihedral potential energy surface with many local minima,
+    which can be challenging to approximate using classical or ML force fields.
+    The configuration were sampled from short (0.5 ps) MD simulations using the ANI-1x force field to
+    perturb the toward lower potential energies. Furthermore, long 25 ps MD simulation were performed at
+    three different temperatures (300, 600, and 1200 K) using the Langevin thermostat and a 1 fs time step.
+    The final configurations were re-evaluated using ORCA at the DFT level of
+    theory using the ωB97X exchange correlation functional and the 6-31G(d) basis set.
 
     Usage:
     ```python
@@ -40,7 +47,7 @@ class BPA(BaseDataset):
     __forces_unit__ = "ev/ang"
     __distance_unit__ = "ang"
     __force_mask__ = [True]
-    __energy_methods__ = (PotentialMethod.WB97X_6_31G_D,)
+    __energy_methods__ = [PotentialMethod.WB97X_6_31G_D]
     __links__ = {"BPA.zip": "https://figshare.com/ndownloader/files/31325990"}
 
     def read_raw_entries(self) -> List[Dict]:
@@ -60,7 +67,7 @@ def read_raw_entries(self) -> List[Dict]:
                 all_records.append(read_bpa_record(subset, atoms))
 
         return all_records
-    
+
     def __getitem__(self, idx):
         data = super().__getitem__(idx)
         data.__setattr__("split", self._convert_array(self.data["split"][idx]))