Dataset tools¶
DatasetGenerator |
Deal out datasets as needed. |
HDNNPDataset |
Combine and preprocess descriptor and property dataset. |
Descriptor datasets¶
SymmetryFunctionDataset |
Symmetry function dataset for descriptor of HDNNP. |
Property datasets¶
InteratomicPotentialDataset |
Interatomic potential dataset for property of HDNNP. |
Dataset base classes¶
DescriptorDatasetBase |
Base class of atomic structure based descriptor dataset. |
PropertyDatasetBase |
Base class of atomic structure based property dataset. |
Atomic structure¶
AtomicStructure |
Wrapper class of ase.Atoms. |