Index _ | A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | U | V | W | Z | Β _ __call__() (graph_pes.atomic_graph.CustomPropertyBatcher method) __getitem__() (graph_pes.models.AdditionModel method) A accelerator (graph_pes.config.testing.TestingConfig attribute) activation (graph_pes.utils.nn.MLPConfig attribute) AdditionModel (class in graph_pes.models) anneal_epochs (graph_pes.config.training.SWAConfig attribute) ase_calculator() (graph_pes.GraphPESModel method) ASEDatabase (class in graph_pes.data.ase_db) ASEToGraphDataset (class in graph_pes.data) AtomicGraph (class in graph_pes) available_properties() (in module graph_pes.atomic_graph) B batch (graph_pes.AtomicGraph attribute) Bessel (class in graph_pes.models.components.distances) C cache_hit_rate (graph_pes.utils.calculator.GraphPESCalculator property) calculate() (graph_pes.utils.calculator.GraphPESCalculator method) calculate_all() (graph_pes.utils.calculator.GraphPESCalculator method) cell (graph_pes.AtomicGraph attribute) centers (graph_pes.models.components.distances.ExponentialRBF attribute) (graph_pes.models.components.distances.GaussianSmearing attribute) CFConv (class in graph_pes.models.schnet) coef (graph_pes.models.components.distances.GaussianSmearing attribute) CompleteIrrepSpec (class in graph_pes.models.e3nn.nequip) CosineEnvelope (class in graph_pes.models.components.distances) covalent_radii() (graph_pes.utils.nn.PerElementParameter class method) create_with_defaults() (graph_pes.AtomicGraph class method) CustomPropertyBatcher (class in graph_pes.atomic_graph) cutoff (graph_pes.AtomicGraph attribute) D data (graph_pes.config.testing.TestingConfig attribute) DatasetCollection (class in graph_pes.data) deploy_model() (in module graph_pes.utils.lammps) dimer_curve() (in module graph_pes.utils.analysis) DistanceExpansion (class in graph_pes.models.components.distances) divide_per_atom() (in module graph_pes.atomic_graph) dtype (graph_pes.config.shared.TorchConfig attribute) DumpModel (class in graph_pes.training.callbacks) E elements_seen (graph_pes.GraphPESModel property) EnergyOffset (class in graph_pes.models.offsets) Envelope (class in graph_pes.models.components.distances) expand() (graph_pes.models.components.distances.DistanceExpansion method) ExponentialRBF (class in graph_pes.models.components.distances) extra_state (graph_pes.GraphPESModel property) F file_dataset() (in module graph_pes.data) FixedOffset (class in graph_pes.models) float32_matmul_precision (graph_pes.config.shared.TorchConfig attribute) forward() (graph_pes.GraphPESModel method) (graph_pes.models.components.aggregation.MeanNeighbours method) (graph_pes.models.components.aggregation.NeighbourAggregation method) (graph_pes.models.components.aggregation.ScaledSumNeighbours method) (graph_pes.models.components.aggregation.SumNeighbours method) (graph_pes.models.components.aggregation.VariancePreservingSumNeighbours method) (graph_pes.models.components.distances.DistanceExpansion method) (graph_pes.models.components.distances.Envelope method) (graph_pes.models.components.scaling.LocalEnergiesScaler method) (graph_pes.training.loss.Loss method) (graph_pes.utils.nn.MLP method) freeze() (in module graph_pes.models) freeze_all_except() (in module graph_pes.models) freeze_any_matching() (in module graph_pes.models) freeze_matching() (in module graph_pes.models) frequencies (graph_pes.models.components.distances.Bessel attribute) (graph_pes.models.components.distances.SinExpansion attribute) from_ase() (graph_pes.AtomicGraph class method) (graph_pes.models.LennardJones static method) from_config() (graph_pes.utils.nn.MLP class method) from_dict() (graph_pes.utils.nn.PerElementParameter class method) G GaussianSmearing (class in graph_pes.models.components.distances) get_all_PES_predictions() (graph_pes.GraphPESModel method) get_extra_state() (graph_pes.GraphPESModel method) go_mace_23() (in module graph_pes.interfaces) graph_pes.atomic_graph.PropertyKey (built-in class) graph_pes.models.components.aggregation.NeighbourAggregationMode (built-in class) graph_pes.models.T (built-in class) graph_pes.training.loss.Metric (built-in class) graph_pes.training.loss.MetricName (built-in class) graph_pes.utils.analysis.Transform (built-in class) GraphDataLoader (class in graph_pes.data.loader) GraphDataset (class in graph_pes.data) GraphPESCalculator (class in graph_pes.utils.calculator) GraphPESCallback (class in graph_pes.training.callbacks) GraphPESModel (class in graph_pes) guess_per_element_mean_and_var() (in module graph_pes.utils.shift_and_scale) H has_cell() (in module graph_pes.atomic_graph) hidden_depth (graph_pes.utils.nn.MLPConfig attribute) hidden_features (graph_pes.utils.nn.MLPConfig attribute) I index_over_neighbours() (in module graph_pes.atomic_graph) input_size (graph_pes.utils.nn.MLP property) Interaction (class in graph_pes.models.painn) interaction() (graph_pes.models.PairPotential method) is_batch() (in module graph_pes.atomic_graph) is_local_property() (in module graph_pes.atomic_graph) L layer_widths (graph_pes.utils.nn.MLP property) LearnableOffset (class in graph_pes.models) LennardJones (class in graph_pes.models) LennardJonesMixture (class in graph_pes.models) LinearReadOut (class in graph_pes.models.e3nn.utils) load_atoms_dataset() (in module graph_pes.data) load_model() (in module graph_pes.models) load_model_component() (in module graph_pes.models) loader_kwargs (graph_pes.config.testing.TestingConfig attribute) LocalEnergiesScaler (class in graph_pes.models.components.scaling) logger (graph_pes.config.testing.TestingConfig attribute) Loss (class in graph_pes.training.loss) lr (graph_pes.config.training.SWAConfig attribute) LRScheduler (class in graph_pes.training.opt) M MACE (class in graph_pes.models) mace_mp() (in module graph_pes.interfaces) mace_off() (in module graph_pes.interfaces) MACEWrapper (class in graph_pes.interfaces._mace) MAE (class in graph_pes.training.loss) mattersim() (in module graph_pes.interfaces) MeanNeighbours (class in graph_pes.models.components.aggregation) merge_predictions() (in module graph_pes.utils.calculator) MLP (class in graph_pes.utils.nn) MLPConfig (class in graph_pes.utils.nn) model_path (graph_pes.config.testing.TestingConfig attribute) ModelTimer (class in graph_pes.training.callbacks) Morse (class in graph_pes.models) MSE (class in graph_pes.training.loss) N name (graph_pes.training.loss.Loss property) neighbour_cell_offsets (graph_pes.AtomicGraph attribute) neighbour_distances() (in module graph_pes.atomic_graph) neighbour_list (graph_pes.AtomicGraph attribute) neighbour_vectors() (in module graph_pes.atomic_graph) NeighbourAggregation (class in graph_pes.models.components.aggregation) NequIP (class in graph_pes.models) non_decayable_parameters() (graph_pes.GraphPESModel method) (graph_pes.models.components.scaling.LocalEnergiesScaler method) NonLinearReadOut (class in graph_pes.models.e3nn.utils) number_of_atoms() (in module graph_pes.atomic_graph) number_of_edges() (in module graph_pes.atomic_graph) number_of_neighbours() (in module graph_pes.atomic_graph) number_of_structures() (in module graph_pes.atomic_graph) numel() (graph_pes.utils.nn.PerElementParameter method) O of_length() (graph_pes.utils.nn.PerElementParameter class method) of_shape() (graph_pes.utils.nn.PerElementParameter class method) OffsetLogger (class in graph_pes.training.callbacks) Optimizer (class in graph_pes.training.opt) other (graph_pes.AtomicGraph attribute) output_size (graph_pes.utils.nn.MLP property) P PaiNN (class in graph_pes.models) PairPotential (class in graph_pes.models) parity_plot() (in module graph_pes.utils.analysis) parse() (graph_pes.models.components.aggregation.NeighbourAggregation static method) per_element_scaling (graph_pes.models.components.scaling.LocalEnergiesScaler attribute) PerAtomEnergyLoss (class in graph_pes.training.loss) PerElementEmbedding (class in graph_pes.utils.nn) PerElementParameter (class in graph_pes.utils.nn) PolynomialEnvelope (class in graph_pes.models.components.distances) pre_fit() (graph_pes.GraphPESModel method) (graph_pes.models.components.aggregation.NeighbourAggregation method) (graph_pes.models.components.aggregation.ScaledSumNeighbours method) (graph_pes.models.components.scaling.LocalEnergiesScaler method) (graph_pes.training.loss.Loss method) pre_fit_all_components() (graph_pes.GraphPESModel method) predict() (graph_pes.GraphPESModel method) predict_energy() (graph_pes.GraphPESModel method) predict_forces() (graph_pes.GraphPESModel method) predict_local_energies() (graph_pes.GraphPESModel method) predict_stress() (graph_pes.GraphPESModel method) predict_virial() (graph_pes.GraphPESModel method) prefix (graph_pes.config.testing.TestingConfig attribute) prepare_data() (graph_pes.data.GraphDataset method) properties (graph_pes.AtomicGraph attribute) (graph_pes.data.GraphDataset property) PropertyLoss (class in graph_pes.training.loss) ptr (graph_pes.AtomicGraph attribute) R R (graph_pes.AtomicGraph attribute) register_custom_batcher() (in module graph_pes.atomic_graph) register_elements() (graph_pes.utils.nn.PerElementParameter method) replace() (in module graph_pes.atomic_graph) required_properties (graph_pes.training.loss.Loss property) reset_cache_stats() (graph_pes.utils.calculator.GraphPESCalculator method) RMSE (class in graph_pes.training.loss) S ScalarOutput (class in graph_pes.models.tensornet) ScaledSumNeighbours (class in graph_pes.models.components.aggregation) ScalesLogger (class in graph_pes.training.callbacks) SchNet (class in graph_pes.models) SchNetInteraction (class in graph_pes.models.schnet) SequenceSampler (class in graph_pes.utils.sampling) set_extra_state() (graph_pes.GraphPESModel method) setup() (graph_pes.data.GraphDataset method) SimpleIrrepSpec (class in graph_pes.models.e3nn.nequip) SinExpansion (class in graph_pes.models.components.distances) SmoothedPairPotential (class in graph_pes.models) SmoothOnsetEnvelope (class in graph_pes.models.components.distances) start (graph_pes.config.training.SWAConfig attribute) strategy (graph_pes.config.training.SWAConfig attribute) structure_sizes() (in module graph_pes.atomic_graph) sum_over_central_atom_index() (in module graph_pes.atomic_graph) sum_over_neighbours() (in module graph_pes.atomic_graph) sum_per_structure() (in module graph_pes.atomic_graph) SumNeighbours (class in graph_pes.models.components.aggregation) SWAConfig (class in graph_pes.config.training) T T (class in graph_pes.utils.sampling) TensorNet (class in graph_pes.models) TestingConfig (class in graph_pes.config.testing) to() (graph_pes.AtomicGraph method) to_batch() (in module graph_pes.atomic_graph) torch (graph_pes.config.testing.TestingConfig attribute) TorchConfig (class in graph_pes.config.shared) TotalLoss (class in graph_pes.training.loss) trim_edges() (in module graph_pes.atomic_graph) triplet_bond_descriptors() (in module graph_pes.utils.threebody) triplet_edge_pairs() (in module graph_pes.utils.threebody) U Update (class in graph_pes.models.painn) V VariancePreservingSumNeighbours (class in graph_pes.models.components.aggregation) VectorOutput (class in graph_pes.models.tensornet) W WandbLogger (class in graph_pes.training.callbacks) Z Z (graph_pes.AtomicGraph attribute) ZBLCoreRepulsion (class in graph_pes.models) ZEmbeddingMACE (class in graph_pes.models) ZEmbeddingNequIP (class in graph_pes.models) Β β (graph_pes.models.components.distances.ExponentialRBF attribute)