Index A | B | C | D | E | F | G | I | L | M | N | P | R | S | T | U | V | X A ALIGNN (class in nfflr.models) ALIGNN.forward() (in module nfflr.models) ALIGNNConfig (class in nfflr.models) ALIGNNConv (class in nfflr.nn) angular_term() (nfflr.models.Tersoff method) AtomicNumberEmbedding (class in nfflr.nn) AtomPairType (class in nfflr.nn) Atoms (class in nfflr) AtomsDataset (class in nfflr) AtomType (class in nfflr.nn) AttributeEmbedding (class in nfflr.nn) B batch() (in module nfflr), [1], [2] batched() (nfflr.Atoms method) C ChebyshevExpansion (class in nfflr.nn) collate_default() (nfflr.AtomsDataset static method) collate_forcefield() (nfflr.AtomsDataset static method) Cosine (class in nfflr.nn) D deepmd_hea_dataset() (in module nfflr.data) E EdgeGatedGraphConv (class in nfflr.nn) F f_attractive() (nfflr.models.Tersoff method) f_repulsive() (nfflr.models.Tersoff method) fcut() (nfflr.models.Tersoff method) FeedForward (class in nfflr.nn) forward() (nfflr.models.ALIGNN method) (nfflr.models.Tersoff method) (nfflr.nn.ALIGNNConv method) (nfflr.nn.ChebyshevExpansion method) (nfflr.nn.EdgeGatedGraphConv method) (nfflr.nn.FeedForward method) (nfflr.nn.MLPLayer method) (nfflr.nn.RBFExpansion method) (nfflr.nn.SparseALIGNNConv method) (nfflr.nn.transform.PeriodicRadiusGraph method) G g() (nfflr.models.Tersoff method) get_dataflow() (in module nfflr.train.trainer) I InstanceNorm (class in nfflr.nn) L lr() (in module nfflr.train) M mlearn_dataset() (in module nfflr.data) MLPLayer (class in nfflr.nn) module nfflr nfflr.data nfflr.models nfflr.nn nfflr.train, [1] nfflr.train.trainer N nfflr module nfflr.data module nfflr.models module nfflr.nn module nfflr.train module, [1] nfflr.train.trainer module Norm (class in nfflr.nn) P PeriodicAdaptiveRadiusGraph (class in nfflr.nn.transform) PeriodicKShellGraph (class in nfflr.nn.transform) PeriodicRadiusGraph (class in nfflr.nn.transform) PeriodicTableEmbedding (class in nfflr.nn) prepare_batch_default() (nfflr.AtomsDataset static method) R RBFExpansion (class in nfflr.nn) reset_output_scale() (nfflr.models.SchNet method) S scaled_positions() (nfflr.Atoms method) SchNet (class in nfflr.models) SchNetConfig (class in nfflr.models) setup_checkpointing() (in module nfflr.train.trainer) setup_evaluators() (in module nfflr.train.trainer) setup_model_and_optimizer() (in module nfflr.train.trainer) setup_trainer() (in module nfflr.train.trainer) SparseALIGNNConv (class in nfflr.nn) spglib_cell() (in module nfflr) split_dataset() (nfflr.AtomsDataset method) split_dataset_by_id() (nfflr.AtomsDataset method) T Tersoff (class in nfflr.models) TersoffConfig (class in nfflr.models) to() (nfflr.Atoms method) to_ase() (in module nfflr) train() (in module nfflr.train) TrainingConfig (class in nfflr.train) U unbatch() (in module nfflr) V vasprun_dataset() (in module nfflr.data) X XPLOR (class in nfflr.nn)