Reference# nfflr.Atoms Atoms Atoms batching conversion to other formats Graph construction PeriodicRadiusGraph PeriodicKShellGraph PeriodicAdaptiveRadiusGraph atom representations AtomType AtomPairType AttributeEmbedding AtomicNumberEmbedding PeriodicTableEmbedding nfflr.AtomsDataset AtomsDataset AtomsDataset pre-packaged datasets nfflr.data.mlearn_dataset nfflr.data.deepmd_hea_dataset nfflr.data.vasprun_dataset nfflr.nn Basis functions RBFExpansion ChebyshevExpansion Graph convolution layers EdgeGatedGraphConv ALIGNNConv SparseALIGNNConv Cutoff functions Cosine XPLOR Common layers FeedForward MLPLayer Normalization layers Norm InstanceNorm nfflr.models Graph neural networks ALIGNN SchNet Classical interatomic potentials Tersoff trainer Configuration TrainingConfig ignite-based trainer nfflr.train.train nfflr.train.lr training setup nfflr.train.trainer.get_dataflow nfflr.train.trainer.setup_model_and_optimizer nfflr.train.trainer.setup_trainer nfflr.train.trainer.setup_checkpointing nfflr.train.trainer.setup_evaluators