Index A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | V | W A AdaptiveList (class in torchani.neighbors) AEVComputer (class in torchani.aev) AllPairs (class in torchani.neighbors) angstrom2bohr() (in module torchani.units) Angular (class in torchani.aev) ANI (class in torchani.arch) ANI1ccx() (in module torchani.datasets) (in module torchani.models) ANI1e() (in module torchani.datasets) ANI1q() (in module torchani.datasets) ANI1x() (in module torchani.datasets) (in module torchani.models) ANI2dr() (in module torchani.models) ANI2qHeavy() (in module torchani.datasets) ANI2x() (in module torchani.datasets) (in module torchani.models) ANI2xr() (in module torchani.models) ANIAngular (class in torchani.aev) ANIBatchedDataset (class in torchani.datasets) ANIBatchedInMemoryDataset (class in torchani.datasets) ANIDataset (class in torchani.datasets) ANImbis() (in module torchani.models) ANIModel (class in torchani.nn) ANINetworks (class in torchani.nn) ANIq (class in torchani.arch) ANIRadial (class in torchani.aev) ANISharedNetworks (class in torchani.nn) approx_saes() (in module torchani.sae_estimation) assemble() (torchani.arch.Assembler method) Assembler (class in torchani.arch) AtomicContainer (class in torchani.nn) AtomicEmbedding (class in torchani.nn) AtomicNetwork (class in torchani.nn) AtomicNumbersToChemicalSymbols (class in torchani.utils) AtomicNumbersToIndices (class in torchani.transforms) AtomicNumbersToMasses (class in torchani.utils) AtomicOneHot (class in torchani.nn) B BaseAngular (class in torchani.aev) BasePairPotential (class in torchani.potentials) BaseRadial (class in torchani.aev) BatchedDataset (class in torchani.datasets) BmmAtomicNetwork (class in torchani.nn) BmmEnsemble (class in torchani.nn) BmmLinear (class in torchani.nn) bohr2angstrom() (in module torchani.units) C cache() (torchani.datasets.ANIBatchedDataset method) calculate() (torchani.ase.Calculator method) Calculator (class in torchani.ase) CellList (class in torchani.neighbors) central_idxs (torchani.neighbors.Triples attribute) ChargeNormalizer (class in torchani.electro) ChemicalSymbolsToAtomicNumbers (class in torchani.utils) ChemicalSymbolsToInts (class in torchani.utils) COMP6v1() (in module torchani.datasets) COMP6v2() (in module torchani.datasets) Compose (class in torchani.transforms) compute() (torchani.aev.ANIRadial method) (torchani.aev.BaseRadial method) compute_bounding_cell() (in module torchani.neighbors) compute_cos_angles() (torchani.aev.ANIAngular method) (torchani.aev.BaseAngular method) compute_dipole() (in module torchani.electro) compute_from_neighbors() (torchani.aev.AEVComputer method) (torchani.arch.ANI method) (torchani.arch.ANIq method) (torchani.potentials.BasePairPotential method) (torchani.potentials.DummyPotential method) (torchani.potentials.MergedChargesNNPotential method) (torchani.potentials.NNPotential method) (torchani.potentials.Potential method) (torchani.potentials.SeparateChargesNNPotential method) compute_radial() (torchani.aev.ANIAngular method) (torchani.aev.BaseAngular method) concatenate() (in module torchani.datasets) cover_linearly() (torchani.aev.ANIAngular class method) (torchani.aev.ANIRadial class method) custom_models_dir() (in module torchani.paths) Cutoff (class in torchani.cutoffs) CutoffBiweight (class in torchani.cutoffs) CutoffCosine (class in torchani.cutoffs) CutoffDummy (class in torchani.cutoffs) CutoffSmooth (class in torchani.cutoffs) CutoffTriweight (class in torchani.cutoffs) D data_dir() (in module torchani.paths) data_pull() (in module torchani.cli) datasets_dir() (in module torchani.paths) DeviceKind (class in torchani.cli) diff_signs (torchani.neighbors.Triples attribute) diff_vectors (torchani.neighbors.Neighbors attribute) (torchani.neighbors.Triples attribute) DipoleComputer (class in torchani.electro) discard_inter_molecule_pairs() (in module torchani.neighbors) discard_outside_cutoff() (in module torchani.neighbors) DispersionLJ (class in torchani.potentials) distances (torchani.neighbors.Neighbors attribute) (torchani.neighbors.Triples attribute) download_and_extract() (in module torchani.utils) DTypeKind (class in torchani.cli) DummyPotential (class in torchani.potentials) E ea2debye() (in module torchani.units) EnergyShifter (class in torchani.utils) Ensemble (class in torchani.nn) ev2kcalmol() (in module torchani.units) ev2kcalpermol() (in module torchani.units) ev2kjoulemol() (in module torchani.units) ev2kjoulepermol() (in module torchani.units) exact_saes() (in module torchani.sae_estimation) F FastCellList (class in torchani.neighbors) filter_by_high_energy_error() (in module torchani.datasets.filters) filter_by_high_force() (in module torchani.datasets.filters) FixedCoulomb (class in torchani.potentials) FixedMNOK (class in torchani.potentials) forward() (torchani.aev.AEVComputer method) (torchani.arch.ANI method) (torchani.arch.ANIq method) (torchani.cutoffs.Cutoff method) (torchani.cutoffs.CutoffBiweight method) (torchani.cutoffs.CutoffCosine method) (torchani.cutoffs.CutoffDummy method) (torchani.cutoffs.CutoffSmooth method) (torchani.cutoffs.CutoffTriweight method) (torchani.electro.ChargeNormalizer method) (torchani.electro.DipoleComputer method) (torchani.neighbors.AdaptiveList method) (torchani.neighbors.AllPairs method) (torchani.neighbors.CellList method) (torchani.neighbors.FastCellList method) (torchani.neighbors.Neighborlist method) (torchani.neighbors.VerletCellList method) (torchani.nn.ANINetworks method) (torchani.nn.ANISharedNetworks method) (torchani.nn.AtomicContainer method) (torchani.nn.AtomicEmbedding method) (torchani.nn.AtomicNetwork method) (torchani.nn.AtomicOneHot method) (torchani.nn.BmmAtomicNetwork method) (torchani.nn.BmmEnsemble method) (torchani.nn.BmmLinear method) (torchani.nn.Ensemble method) (torchani.nn.MNPNetworks method) (torchani.nn.Sequential method) (torchani.nn.SingleNN method) (torchani.nn.SpeciesConverter method) (torchani.nn.TightCELU method) (torchani.potentials.Potential method) (torchani.sae.SelfEnergy method) (torchani.transforms.AtomicNumbersToIndices method) (torchani.transforms.Compose method) (torchani.transforms.Identity method) (torchani.transforms.SubtractEnergyAndForce method) (torchani.transforms.SubtractRepulsionXTB method) (torchani.transforms.SubtractSAE method) (torchani.transforms.SubtractTwoBodyDispersionD3 method) (torchani.transforms.Transform method) (torchani.utils.AtomicNumbersToMasses method) (torchani.utils.EnergyShifter method) from_constants() (torchani.aev.AEVComputer class method) from_dir() (torchani.datasets.ANIDataset class method) G get_atomic_masses() (in module torchani.utils) H hartree2ev() (in module torchani.units) hartree2kcalmol() (in module torchani.units) hartree2kcalpermol() (in module torchani.units) hartree2kjoulemol() (in module torchani.units) hartree2kjoulepermol() (in module torchani.units) I Identity (class in torchani.transforms) implemented_properties (torchani.ase.Calculator attribute) indices (torchani.neighbors.Neighbors attribute) IntsToChemicalSymbols (class in torchani.utils) IonsHeavy() (in module torchani.datasets) IonsLight() (in module torchani.datasets) IonsVeryHeavy() (in module torchani.datasets) L LennardJones (class in torchani.potentials) like_1x() (torchani.aev.AEVComputer class method) like_2x() (torchani.aev.AEVComputer class method) load() (in module torchani.legacy_data) load_ensemble() (in module torchani.neurochem) load_member() (in module torchani.neurochem) load_sae() (in module torchani.neurochem) M MergedChargesNNPotential (class in torchani.potentials) mhessian2fconst() (in module torchani.units) MNPNetworks (class in torchani.nn) module torchani torchani.aev torchani.annotations torchani.arch torchani.ase torchani.cli torchani.constants torchani.cutoffs torchani.datasets torchani.datasets.filters torchani.electro torchani.grad torchani.io torchani.legacy_data torchani.models torchani.neighbors torchani.neurochem torchani.nn torchani.paths torchani.potentials torchani.sae torchani.sae_estimation torchani.transforms torchani.units torchani.utils modules_from_info_file() (in module torchani.neurochem) modules_from_model_name() (in module torchani.neurochem) N narrow_down() (in module torchani.neighbors) Neighborlist (class in torchani.neighbors) Neighbors (class in torchani.neighbors) neighbors_to_triples() (in module torchani.neighbors) neurochem_dir() (in module torchani.paths) NNPotential (class in torchani.potentials) O opt() (in module torchani.cli) P pad_atomic_properties() (in module torchani.utils) pair_energies() (torchani.potentials.BasePairPotential method) (torchani.potentials.DispersionLJ method) (torchani.potentials.FixedCoulomb method) (torchani.potentials.FixedMNOK method) (torchani.potentials.LennardJones method) (torchani.potentials.RepulsionLJ method) (torchani.potentials.RepulsionXTB method) (torchani.potentials.RepulsionZBL method) (torchani.potentials.TwoBodyDispersionD3 method) PairPotential (class in torchani.potentials) Potential (class in torchani.potentials) R Radial (class in torchani.aev) read_xyz() (in module torchani.io) reconstruct_shifts() (in module torchani.neighbors) RepulsionLJ (class in torchani.potentials) RepulsionXTB (class in torchani.potentials) RepulsionZBL (class in torchani.potentials) S sae() (torchani.utils.EnergyShifter method) SelfEnergy (class in torchani.sae) SeparateChargesNNPotential (class in torchani.potentials) Sequential (class in torchani.nn) set_data_dir() (in module torchani.paths) side_idxs (torchani.neighbors.Triples attribute) simple_ani() (in module torchani.arch) simple_aniq() (in module torchani.arch) single_point() (in module torchani.grad) SingleNN (class in torchani.nn) SnnANI2xr() (in module torchani.models) sort_by_atomic_num() (in module torchani.utils) sp() (in module torchani.cli) SpeciesConverter (class in torchani.nn) sqrt_mhessian2invcm() (in module torchani.units) sqrt_mhessian2milliev() (in module torchani.units) state_dicts_dir() (in module torchani.paths) strip_redundant_padding() (in module torchani.utils) SubtractEnergyAndForce (class in torchani.transforms) SubtractRepulsionXTB (class in torchani.transforms) SubtractSAE (class in torchani.transforms) SubtractTwoBodyDispersionD3 (class in torchani.transforms) SYMBOLS_1X (in module torchani.utils) SYMBOLS_2X (in module torchani.utils) SYMBOLS_2X_ZNUM_ORDER (in module torchani.utils) symm() (torchani.potentials.BasePairPotential static method) T TestData() (in module torchani.datasets) TestDataForcesDipoles() (in module torchani.datasets) TestDataIons() (in module torchani.datasets) TightCELU (class in torchani.nn) to_pair_values() (torchani.potentials.BasePairPotential method) torchani module torchani.aev module torchani.annotations module torchani.arch module torchani.ase module torchani.cli module torchani.constants module torchani.cutoffs module torchani.datasets module torchani.datasets.filters module torchani.electro module torchani.grad module torchani.io module torchani.legacy_data module torchani.models module torchani.neighbors module torchani.neurochem module torchani.nn module torchani.paths module torchani.potentials module torchani.sae module torchani.sae_estimation module torchani.transforms module torchani.units module torchani.utils module Transform (class in torchani.transforms) Triples (class in torchani.neighbors) TwoBodyDispersionD3 (class in torchani.potentials) V VerletCellList (class in torchani.neighbors) vibrational_analysis() (in module torchani.grad) W with_gsaes() (torchani.sae.SelfEnergy class method) write_xyz() (in module torchani.io)
