TorchANI ======== .. autoclass:: torchani.AEVComputer :members: .. autoclass:: torchani.ANIModel .. autoclass:: torchani.Ensemble .. autoclass:: torchani.SpeciesConverter :members: .. autoclass:: torchani.EnergyShifter :members: .. autoclass:: torchani.nn.Gaussian Model Zoo ========= .. automodule:: torchani.models .. autoclass:: torchani.models.ANI1x :members: .. autoclass:: torchani.models.ANI1ccx :members: .. autoclass:: torchani.models.ANI2x :members: Datasets ======== .. automodule:: torchani.data Utilities ========= .. automodule:: torchani.utils .. autofunction:: torchani.utils.pad_atomic_properties .. autofunction:: torchani.utils.present_species .. autofunction:: torchani.utils.strip_redundant_padding .. autofunction:: torchani.utils.map2central .. autoclass:: torchani.utils.ChemicalSymbolsToInts :members: .. autofunction:: torchani.utils.hessian .. autofunction:: torchani.utils.vibrational_analysis .. autofunction:: torchani.utils.get_atomic_masses NeuroChem ========= .. automodule:: torchani.neurochem .. autoclass:: torchani.neurochem.Constants :members: .. autofunction:: torchani.neurochem.load_sae .. autofunction:: torchani.neurochem.load_atomic_network .. autofunction:: torchani.neurochem.load_model .. autofunction:: torchani.neurochem.load_model_ensemble .. autoclass:: torchani.neurochem.Trainer :members: .. automodule:: torchani.neurochem.trainer ASE Interface ============= .. automodule:: torchani.ase .. autoclass:: torchani.ase.Calculator Units ===== .. automodule:: torchani.units .. autofunction:: torchani.units.hartree2ev .. autofunction:: torchani.units.hartree2kcalmol .. autofunction:: torchani.units.hartree2kjoulemol .. autofunction:: torchani.units.ev2kcalmol .. autofunction:: torchani.units.ev2kjoulemol .. autofunction:: torchani.units.mhessian2fconst .. autofunction:: torchani.units.sqrt_mhessian2invcm .. autofunction:: torchani.units.sqrt_mhessian2milliev