Index Symbols | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Z Symbols **kwargs (tensorial.reaxkit.utils.pylogger.RankedLogger.log parameter) (tensorial.reaxkit.utils.RankedLogger.log parameter) *args (tensorial.gcnn.adapt parameter) (tensorial.gcnn.transform_fn parameter) (tensorial.reaxkit.utils.pylogger.RankedLogger.log parameter) (tensorial.reaxkit.utils.RankedLogger.log parameter) *func_of (tensorial.gcnn.diff parameter) (tensorial.gcnn.experimental.derivatives.diff parameter) (tensorial.gcnn.experimental.diff parameter) A activations (tensorial.gcnn.NequipLayer attribute) actual_max_neighbours (tensorial.geometry.jax_neighbours.NeighbourList attribute) adapt() (in module tensorial.gcnn) add_padding_mask() (in module tensorial.gcnn.data) algorithm (tensorial.SphericalHarmonic attribute) (tensorial.tensors.SphericalHarmonic attribute) ALL (tensorial.gcnn.data.GraphAttributes attribute) AllAtomicNumbers (in module tensorial.gcnn.atomic) area_samples (tensorial.signals.radials.OrthoBasis attribute) argnum_paths (tensorial.gcnn.experimental.derivatives.MultiDerivative property) (tensorial.gcnn.experimental.derivatives.SingleDerivative property) (tensorial.gcnn.experimental.MultiDerivative property) (tensorial.gcnn.experimental.SingleDerivative property) arr (tensorial.as_array parameter) (tensorial.base.as_array parameter) array (tensorial.nn_utils.prepare_mask parameter) as_array (tensorial.gcnn.NodewiseReduce attribute) as_array() (in module tensorial) (in module tensorial.base) as_irreps_arrays (tensorial.gcnn.EdgeVectors attribute) ase_atoms (tensorial.gcnn.atomic.graph_from_ase parameter) AsIrreps (class in tensorial) (class in tensorial.tensors) at (tensorial.gcnn.diff parameter) (tensorial.gcnn.experimental.derivatives.diff parameter) (tensorial.gcnn.experimental.diff parameter) atom_include_keys (tensorial.gcnn.atomic.graph_from_ase parameter) (tensorial.gcnn.atomic.graph_from_pymatgen parameter) atomic_numbers (tensorial.gcnn.atomic.SpeciesTransform attribute) Attr (class in tensorial) (class in tensorial.base) attrs (tensorial.gcnn.EdgewiseDecoding attribute) (tensorial.gcnn.EdgewiseEmbedding attribute) (tensorial.gcnn.NodewiseDecoding attribute) (tensorial.gcnn.NodewiseEmbedding attribute) average_num_atoms (tensorial.gcnn.NodewiseReduce attribute) avg_num_neighbours (tensorial.gcnn.NequipLayer attribute) AvgNumNeighbours (in module tensorial.gcnn.atomic) AvgNumNeighboursByAtomType (class in tensorial.gcnn.atomic) B basis (tensorial.signals.radials.E3nnRadial property) batch_size (tensorial.gcnn.data.GraphBatcher property) (tensorial.gcnn.data.GraphDataModule parameter) (tensorial.gcnn.data.GraphLoader property) BatchMode (class in tensorial.gcnn.data) build_derivative_fn() (tensorial.gcnn.experimental.derivatives.MultiDerivative method) (tensorial.gcnn.experimental.derivatives.SingleDerivative method) (tensorial.gcnn.experimental.MultiDerivative method) (tensorial.gcnn.experimental.SingleDerivative method) C calculate_metrics() (tensorial.reaxkit.ReaxModule static method) (tensorial.ReaxModule static method) (tensorial.training.ReaxModule static method) calculate_padding() (tensorial.gcnn.data.GraphBatcher static method) calculated (tensorial.reaxkit.from_data.FromData property) (tensorial.reaxkit.FromData property) CartesianTensor (class in tensorial) (class in tensorial.tensors) cell (tensorial.gcnn.atomic.graph_from_ase parameter) (tensorial.gcnn.atomic.graph_from_pymatgen parameter) (tensorial.gcnn.graph_from_points parameter) (tensorial.geometry.np_neighbours.PeriodicBoundary parameter) (tensorial.geometry.PeriodicBoundary parameter) cell_indices (tensorial.geometry.jax_neighbours.NeighbourList attribute) cell_vectors (tensorial.gcnn.calc.cell_volume parameter) cell_volume() (in module tensorial.gcnn.calc) (in module tensorial.geometry.unit_cells) cfg (tensorial.reaxkit.evaluate.main parameter) (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.FromData parameter) (tensorial.reaxkit.train.main parameter) (tensorial.reaxkit.utils.extras parameter) (tensorial.reaxkit.utils.rich_utils.enforce_tags parameter) (tensorial.reaxkit.utils.rich_utils.print_config_tree parameter) (tensorial.reaxkit.utils.utils.extras parameter) change_of_basis (tensorial.CartesianTensor attribute) (tensorial.tensors.CartesianTensor attribute) checkpointing (tensorial.reaxkit.config.load_module parameter) ckpt_path (tensorial.reaxkit.config.load_module parameter) compute() (tensorial.gcnn.atomic.EnergyContributionLstsq method) (tensorial.gcnn.atomic.EnergyPerAtomLstsq method) (tensorial.gcnn.atomic.TypeContributionLstsq method) (tensorial.gcnn.GraphMetric method) (tensorial.gcnn.metrics.GraphMetric method) config_path (tensorial.reaxkit.config.load_module parameter) configure_model() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) configure_optimizers() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) create() (in module tensorial) (in module tensorial.base) (tensorial.gcnn.atomic.EnergyContributionLstsq method) (tensorial.gcnn.atomic.TypeContributionLstsq class method) (tensorial.gcnn.experimental.derivatives.GraphEntrySpec class method) (tensorial.gcnn.experimental.derivatives.MultiDerivative class method) (tensorial.gcnn.experimental.derivatives.SingleDerivative class method) (tensorial.gcnn.experimental.GraphEntrySpec class method) (tensorial.gcnn.experimental.MultiDerivative class method) (tensorial.gcnn.experimental.SingleDerivative class method) (tensorial.gcnn.GraphMetric method) (tensorial.gcnn.metrics.GraphMetric method) create_tensor() (in module tensorial) (in module tensorial.base) (tensorial.AsIrreps method) (tensorial.Attr method) (tensorial.base.Attr method) (tensorial.CartesianTensor method) (tensorial.NoOp method) (tensorial.OneHot method) (tensorial.signals.bases.RadialSphericalBasis method) (tensorial.signals.bases.SphericalBasis method) (tensorial.signals.radials.RadialBasis method) (tensorial.SphericalHarmonic method) (tensorial.tensors.AsIrreps method) (tensorial.tensors.CartesianTensor method) (tensorial.tensors.NoOp method) (tensorial.tensors.OneHot method) (tensorial.tensors.SphericalHarmonic method) cutoff (tensorial.geometry.np_neighbours.PeriodicBoundary parameter) (tensorial.geometry.PeriodicBoundary parameter) (tensorial.signals.radials.E3nnRadial property) D dataloader (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.from_data.FromData property) (tensorial.reaxkit.FromData parameter) (tensorial.reaxkit.FromData property) dataloader_name (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.FromData parameter) dataloaders (tensorial.reaxkit.from_data.FromData property) (tensorial.reaxkit.FromData property) datamodule (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.FromData parameter) dataset (tensorial.gcnn.data.GraphDataModule parameter) (tensorial.gcnn.data.GraphLoader property) debug (tensorial.reaxkit.ReaxModule property) (tensorial.ReaxModule property) (tensorial.training.ReaxModule property) delete() (tensorial.gcnn.experimental.GraphMutator method) (tensorial.gcnn.experimental.utils.GraphMutator method) DELETED (tensorial.gcnn.utils.UpdateDict attribute) did_overflow (tensorial.geometry.jax_neighbours.NeighbourList property) diff() (in module tensorial.gcnn) (in module tensorial.gcnn.experimental) (in module tensorial.gcnn.experimental.derivatives) DiracDelta (class in tensorial.signals.functions) disable() (tensorial.reaxkit.MetricsPrinter method) do_log() (tensorial.reaxkit.MetricsPrinter method) domain (tensorial.signals.radials.RadialBasis property) E E3nnPolyEnvelope (class in tensorial.signals.radials) E3nnRadial (class in tensorial.signals.radials) Edges (in module tensorial.geometry) (in module tensorial.geometry.distances) EDGES (tensorial.gcnn.data.GraphAttributes attribute) EdgeVectors (class in tensorial.gcnn) EdgewiseDecoding (class in tensorial.gcnn) EdgewiseEmbedding (class in tensorial.gcnn) EdgewiseEncoding (in module tensorial.gcnn) EdgewiseLinear (class in tensorial.gcnn) empty() (tensorial.gcnn.atomic.EnergyContributionLstsq method) (tensorial.gcnn.atomic.TypeContributionLstsq class method) enable() (tensorial.reaxkit.MetricsPrinter method) EnergyContributionLstsq (class in tensorial.gcnn.atomic) EnergyPerAtomLstsq (class in tensorial.gcnn.atomic) enforce_tags() (in module tensorial.reaxkit.utils.rich_utils) engine (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.FromData parameter) envelope (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) estimate_neighbours() (tensorial.geometry.jax_neighbours.NeighbourFinder method) (tensorial.geometry.jax_neighbours.OpenBoundary method) (tensorial.geometry.jax_neighbours.PeriodicBoundary method) evaluate() (tensorial.signals.bases.RadialSphericalBasis method) (tensorial.signals.bases.SimpleRadialSphericalBasis method) (tensorial.signals.bases.SphericalBasis method) (tensorial.signals.functions.DiracDelta method) (tensorial.signals.functions.Function method) (tensorial.signals.functions.IsotropicGaussian method) (tensorial.signals.functions.Sum method) (tensorial.signals.radials.E3nnPolyEnvelope method) (tensorial.signals.radials.E3nnRadial method) (tensorial.signals.radials.OrthoBasis method) (tensorial.signals.radials.RadialBasis method) expand() (in module tensorial.signals.expansion) (tensorial.signals.bases.SimpleRadialSphericalBasis method) expand_() (in module tensorial.signals.expansion) EXPLICIT (tensorial.gcnn.data.BatchMode attribute) extra (tensorial.reaxkit.utils.pylogger.RankedLogger parameter) (tensorial.reaxkit.utils.RankedLogger parameter) extras() (in module tensorial.reaxkit.utils) (in module tensorial.reaxkit.utils.utils) F f_samples (tensorial.signals.radials.OrthoBasis attribute) fetch() (tensorial.gcnn.data.GraphBatcher method) field (tensorial.gcnn.atomic.SpeciesTransform attribute) (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) (tensorial.gcnn.NodewiseLinear attribute) (tensorial.gcnn.NodewiseReduce attribute) (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) FILENAME (tensorial.datasets.Qm9 attribute) (tensorial.datasets.qm9.Qm9 attribute) filter() (tensorial.reaxkit.utils.pylogger.RankFilter method) (tensorial.reaxkit.utils.RankFilter method) fn (tensorial.gcnn.adapt parameter) (tensorial.gcnn.transform_fn parameter) ForceStd (in module tensorial.gcnn.atomic) formula (tensorial.CartesianTensor attribute) (tensorial.tensors.CartesianTensor attribute) fractional_positions (tensorial.gcnn.graph_from_points parameter) from_tensor() (in module tensorial) (in module tensorial.base) (tensorial.AsIrreps method) (tensorial.Attr method) (tensorial.base.Attr method) (tensorial.CartesianTensor method) (tensorial.NoOp method) (tensorial.tensors.AsIrreps method) (tensorial.tensors.CartesianTensor method) (tensorial.tensors.NoOp method) FromData (class in tensorial.reaxkit) (class in tensorial.reaxkit.from_data) func (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) (tensorial.nn_utils.get_jaxnn_activation parameter) func() (tensorial.gcnn.atomic.EnergyPerAtomLstsq static method) Function (class in tensorial.signals.functions) G generate_positions() (in module tensorial.geometry.jax_neighbours) generated_padded_graphs() (in module tensorial.gcnn.data) get() (in module tensorial) (in module tensorial.base) (tensorial.gcnn.experimental.GraphMutator method) (tensorial.gcnn.experimental.utils.GraphMutator method) get_cell_list() (in module tensorial.geometry.jax_neighbours) get_cell_multiple_range() (in module tensorial.geometry.unit_cells) get_cell_multiple_ranges() (in module tensorial.geometry.unit_cells) get_edge_vectors() (in module tensorial.geometry.unit_cells) get_edges() (tensorial.geometry.distances.NeighbourList method) (tensorial.geometry.jax_neighbours.NeighbourList method) (tensorial.geometry.NeighbourList method) get_jaxnn_activation() (in module tensorial.nn_utils) get_max_cell_vector_repetitions() (in module tensorial.geometry.unit_cells) get_metric_value() (in module tensorial.reaxkit.utils) (in module tensorial.reaxkit.utils.utils) get_neighbours() (tensorial.geometry.distances.NeighbourFinder method) (tensorial.geometry.jax_neighbours.NeighbourFinder method) (tensorial.geometry.jax_neighbours.OpenBoundary method) (tensorial.geometry.jax_neighbours.PeriodicBoundary method) (tensorial.geometry.NeighbourFinder method) (tensorial.geometry.np_neighbours.OpenBoundary method) (tensorial.geometry.np_neighbours.PeriodicBoundary method) (tensorial.geometry.OpenBoundary method) (tensorial.geometry.PeriodicBoundary method) get_num_plane_repetitions_to_bound_sphere() (in module tensorial.geometry.unit_cells) get_target_predicted() (tensorial.reaxkit.ParityPlotter method) global_include_keys (tensorial.gcnn.atomic.graph_from_ase parameter) (tensorial.gcnn.atomic.graph_from_pymatgen parameter) GLOBALS (tensorial.gcnn.data.GraphAttributes attribute) Grad (class in tensorial.gcnn) (class in tensorial.gcnn.derivatives) grad (tensorial.reaxkit.ReaxModule.on_before_optimizer_step parameter) (tensorial.ReaxModule.on_before_optimizer_step parameter) (tensorial.training.ReaxModule.on_before_optimizer_step parameter) grad() (in module tensorial.gcnn) (in module tensorial.gcnn.derivatives) graph (tensorial.gcnn.IndexedLinear parameter) graph_from_ase() (in module tensorial.gcnn.atomic) graph_from_points() (in module tensorial.gcnn) graph_from_pymatgen() (in module tensorial.gcnn.atomic) graph_globals (tensorial.gcnn.graph_from_points parameter) graph_metric() (in module tensorial.gcnn) (in module tensorial.gcnn.metrics) graph_tuple_paths (tensorial.gcnn.experimental.derivatives.MultiDerivative property) (tensorial.gcnn.experimental.derivatives.SingleDerivative property) (tensorial.gcnn.experimental.MultiDerivative property) (tensorial.gcnn.experimental.SingleDerivative property) GraphAttributes (class in tensorial.gcnn.data) GraphBatch (class in tensorial.gcnn.data) GraphBatcher (class in tensorial.gcnn.data) GraphDataModule (class in tensorial.gcnn.data) GraphEntrySpec (class in tensorial.gcnn.experimental) (class in tensorial.gcnn.experimental.derivatives) GraphLoader (class in tensorial.gcnn.data) GraphLoss (class in tensorial.gcnn) (class in tensorial.gcnn.losses) GraphMetric (class in tensorial.gcnn) (class in tensorial.gcnn.metrics) GraphMutator (class in tensorial.gcnn.experimental) (class in tensorial.gcnn.experimental.utils) GraphPadding (class in tensorial.gcnn.data) GraphParityPlotter (class in tensorial.reaxkit) H hessian() (in module tensorial.gcnn) (in module tensorial.gcnn.derivatives) I ignore_missing (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.FromData parameter) IMPLICIT (tensorial.gcnn.data.BatchMode attribute) in_field (tensorial.gcnn.EdgewiseDecoding attribute) (tensorial.gcnn.NodewiseDecoding attribute) include_images (tensorial.geometry.np_neighbours.PeriodicBoundary parameter) (tensorial.geometry.PeriodicBoundary parameter) include_self (tensorial.geometry.np_neighbours.PeriodicBoundary parameter) (tensorial.geometry.PeriodicBoundary parameter) index_field (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) index_union() (tensorial.gcnn.experimental.derivatives.GraphEntrySpec method) (tensorial.gcnn.experimental.GraphEntrySpec method) IndexedLinear (class in tensorial.gcnn) IndexedRescale (class in tensorial.gcnn) indices (tensorial.gcnn.experimental.derivatives.GraphEntrySpec attribute) (tensorial.gcnn.experimental.GraphEntrySpec attribute) indices_intersection() (tensorial.gcnn.experimental.derivatives.GraphEntrySpec method) (tensorial.gcnn.experimental.GraphEntrySpec method) infer_backend() (in module tensorial.utils) init_train_tqdm() (tensorial.reaxkit.MetricsPrinter method) inner_product() (tensorial.signals.radials.OrthoBasis method) inputs (tensorial.gcnn.data.GraphBatch attribute) instantiate() (in module tensorial.config) instantiate_listeners() (in module tensorial.reaxkit.utils) (in module tensorial.reaxkit.utils.instantiators) instantiate_loggers() (in module tensorial.reaxkit.utils) (in module tensorial.reaxkit.utils.instantiators) interaction_block (tensorial.gcnn.NequipLayer attribute) invariant_layers (tensorial.gcnn.NequipLayer attribute) invariant_neurons (tensorial.gcnn.NequipLayer attribute) irreps (tensorial.Attr attribute) (tensorial.base.Attr attribute) irreps() (in module tensorial) (in module tensorial.base) irreps_dict (tensorial.CartesianTensor attribute) (tensorial.tensors.CartesianTensor attribute) irreps_in (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.NodewiseLinear attribute) irreps_out (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.NequipLayer attribute) (tensorial.gcnn.NodewiseLinear attribute) IrrepsObj (class in tensorial) (class in tensorial.base) is_disabled (tensorial.reaxkit.MetricsPrinter property) is_empty (tensorial.gcnn.atomic.TypeContributionLstsq property) (tensorial.gcnn.GraphMetric property) (tensorial.gcnn.metrics.GraphMetric property) is_enabled (tensorial.reaxkit.MetricsPrinter property) isEnabledFor() (tensorial.reaxkit.utils.pylogger.RankedLogger method) (tensorial.reaxkit.utils.RankedLogger method) IsotropicGaussian (class in tensorial.signals.functions) J Jacfwd (class in tensorial.gcnn) (class in tensorial.gcnn.derivatives) jacfwd() (in module tensorial.gcnn) (in module tensorial.gcnn.derivatives) Jacobian (class in tensorial.gcnn) (class in tensorial.gcnn.derivatives) jacobian() (in module tensorial.gcnn) (in module tensorial.gcnn.derivatives) jacrev() (in module tensorial.gcnn) (in module tensorial.gcnn.derivatives) K keep_ir (tensorial.CartesianTensor attribute) (tensorial.tensors.CartesianTensor attribute) key_mapping (tensorial.gcnn.atomic.graph_from_ase parameter) (tensorial.gcnn.atomic.graph_from_pymatgen parameter) key_path (tensorial.gcnn.experimental.derivatives.GraphEntrySpec attribute) (tensorial.gcnn.experimental.GraphEntrySpec attribute) kwargs (tensorial.gcnn.derivatives.grad parameter) (tensorial.gcnn.derivatives.hessian parameter) (tensorial.gcnn.derivatives.jacfwd parameter) (tensorial.gcnn.derivatives.jacobian parameter) (tensorial.gcnn.derivatives.jacrev parameter) (tensorial.gcnn.grad parameter) (tensorial.gcnn.hessian parameter) (tensorial.gcnn.jacfwd parameter) (tensorial.gcnn.jacobian parameter) (tensorial.gcnn.jacrev parameter) L l_max (tensorial.signals.bases.SphericalBasis property) label (tensorial.gcnn.Loss parameter) (tensorial.gcnn.losses.Loss parameter) label() (tensorial.gcnn.GraphLoss method) (tensorial.gcnn.losses.GraphLoss method) layers (tensorial.nn.Sequential attribute) level (tensorial.reaxkit.utils.pylogger.RankedLogger.log parameter) (tensorial.reaxkit.utils.RankedLogger.log parameter) list_overflow() (tensorial.geometry.jax_neighbours.NeighbourList method) listeners_cfg (tensorial.reaxkit.utils.instantiate_listeners parameter) (tensorial.reaxkit.utils.instantiators.instantiate_listeners parameter) load_module() (in module tensorial.reaxkit.config) log() (tensorial.reaxkit.from_data.FromData method) (tensorial.reaxkit.FromData method) (tensorial.reaxkit.utils.pylogger.RankedLogger method) (tensorial.reaxkit.utils.RankedLogger method) log_hyperparameters() (in module tensorial.reaxkit.utils) (in module tensorial.reaxkit.utils.logging_utils) logger_cfg (tensorial.reaxkit.utils.instantiate_loggers parameter) (tensorial.reaxkit.utils.instantiators.instantiate_loggers parameter) Loss (class in tensorial.gcnn) (class in tensorial.gcnn.losses) loss_fn (tensorial.gcnn.Loss parameter) (tensorial.gcnn.losses.Loss parameter) loss_fns (tensorial.gcnn.losses.WeightedLoss parameter) (tensorial.gcnn.WeightedLoss parameter) loss_with_contributions() (tensorial.gcnn.losses.WeightedLoss method) (tensorial.gcnn.WeightedLoss method) M main() (in module tensorial.reaxkit.evaluate) (in module tensorial.reaxkit.train) main_cli() (in module tensorial.reaxkit.cli) mask (tensorial.nn_utils.prepare_mask parameter) mask_field (tensorial.gcnn.Loss parameter) (tensorial.gcnn.losses.Loss parameter) mask_key (tensorial.gcnn.GraphMetric attribute) (tensorial.gcnn.metrics.GraphMetric attribute) max_neighbours (tensorial.geometry.distances.NeighbourList property) (tensorial.geometry.jax_neighbours.NeighbourList property) (tensorial.geometry.NeighbourList property) max_padding() (in module tensorial.gcnn.data) merge() (tensorial.gcnn.atomic.EnergyContributionLstsq method) (tensorial.gcnn.atomic.TypeContributionLstsq method) (tensorial.gcnn.GraphMetric method) (tensorial.gcnn.metrics.GraphMetric method) metric (tensorial.gcnn.atomic.EnergyPerAtomLstsq attribute) (tensorial.gcnn.GraphMetric property) (tensorial.gcnn.metrics.GraphMetric property) metric_dict (tensorial.reaxkit.utils.get_metric_value parameter) (tensorial.reaxkit.utils.utils.get_metric_value parameter) metric_name (tensorial.reaxkit.utils.get_metric_value parameter) (tensorial.reaxkit.utils.utils.get_metric_value parameter) MetricsPrinter (class in tensorial.reaxkit) MIN_COLUMN_WIDTH (tensorial.reaxkit.MetricsPrinter attribute) module tensorial tensorial.base tensorial.config tensorial.datasets tensorial.datasets.qm9 tensorial.gcnn tensorial.gcnn.atomic tensorial.gcnn.atomic.keys tensorial.gcnn.calc tensorial.gcnn.data tensorial.gcnn.derivatives tensorial.gcnn.experimental tensorial.gcnn.experimental.derivatives tensorial.gcnn.experimental.utils tensorial.gcnn.keys tensorial.gcnn.losses tensorial.gcnn.metrics tensorial.gcnn.random tensorial.gcnn.typing tensorial.gcnn.utils tensorial.geometry tensorial.geometry.distances tensorial.geometry.jax_neighbours tensorial.geometry.np_neighbours tensorial.geometry.unit_cells tensorial.nn tensorial.nn_utils tensorial.reaxkit tensorial.reaxkit.cli tensorial.reaxkit.config tensorial.reaxkit.evaluate tensorial.reaxkit.from_data tensorial.reaxkit.keys tensorial.reaxkit.train tensorial.reaxkit.utils tensorial.reaxkit.utils.instantiators tensorial.reaxkit.utils.logging_utils tensorial.reaxkit.utils.pylogger tensorial.reaxkit.utils.rich_utils tensorial.reaxkit.utils.utils tensorial.signals tensorial.signals.bases tensorial.signals.expansion tensorial.signals.functions tensorial.signals.radials tensorial.tensors tensorial.training tensorial.typing tensorial.utils msg (tensorial.reaxkit.utils.pylogger.RankedLogger.log parameter) (tensorial.reaxkit.utils.RankedLogger.log parameter) MultiDerivative (class in tensorial.gcnn.experimental) (class in tensorial.gcnn.experimental.derivatives) N n_edges (tensorial.gcnn.data.GraphPadding attribute) n_graphs (tensorial.gcnn.data.GraphPadding attribute) n_nodes (tensorial.gcnn.data.GraphPadding attribute) name (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.EdgeVectors attribute) (tensorial.gcnn.EdgewiseDecoding attribute) (tensorial.gcnn.EdgewiseEmbedding attribute) (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) (tensorial.gcnn.NequipLayer attribute) (tensorial.gcnn.NodewiseDecoding attribute) (tensorial.gcnn.NodewiseEmbedding attribute) (tensorial.gcnn.NodewiseLinear attribute) (tensorial.gcnn.NodewiseReduce attribute) (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) (tensorial.gcnn.Rescale attribute) (tensorial.nn.Sequential attribute) (tensorial.reaxkit.utils.pylogger.RankedLogger parameter) (tensorial.reaxkit.utils.RankedLogger parameter) neighbour_finder() (in module tensorial.geometry) (in module tensorial.geometry.jax_neighbours) (in module tensorial.geometry.np_neighbours) NeighbourFinder (class in tensorial.geometry) (class in tensorial.geometry.distances) (class in tensorial.geometry.jax_neighbours) NeighbourList (class in tensorial.geometry) (class in tensorial.geometry.distances) (class in tensorial.geometry.jax_neighbours) neighbours (tensorial.geometry.jax_neighbours.NeighbourList attribute) neighbours_mask_aabb() (in module tensorial.geometry.jax_neighbours) neighbours_mask_direct() (in module tensorial.geometry.jax_neighbours) NequipLayer (class in tensorial.gcnn) node_features_field (tensorial.gcnn.NequipLayer attribute) node_shape_from (tensorial.gcnn.NodewiseEmbedding attribute) node_types (tensorial.gcnn.atomic.AvgNumNeighboursByAtomType parameter) NODES (tensorial.gcnn.data.GraphAttributes attribute) nodes (tensorial.gcnn.graph_from_points parameter) NodewiseDecoding (class in tensorial.gcnn) NodewiseEmbedding (class in tensorial.gcnn) NodewiseEncoding (in module tensorial.gcnn) NodewiseLinear (class in tensorial.gcnn) NodewiseReduce (class in tensorial.gcnn) NoOp (class in tensorial) (class in tensorial.tensors) norm() (tensorial.signals.radials.OrthoBasis method) normalisation (tensorial.SphericalHarmonic attribute) (tensorial.tensors.SphericalHarmonic attribute) normalise (tensorial.SphericalHarmonic attribute) (tensorial.tensors.SphericalHarmonic attribute) normalise_by (tensorial.gcnn.GraphMetric attribute) (tensorial.gcnn.metrics.GraphMetric attribute) np_ (tensorial.gcnn.calc.cell_volume parameter) num_basis (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) num_classes (tensorial.OneHot property) (tensorial.tensors.OneHot property) num_particles (tensorial.geometry.distances.NeighbourList property) (tensorial.geometry.jax_neighbours.NeighbourList property) (tensorial.geometry.NeighbourList property) num_species (tensorial.gcnn.NequipLayer attribute) num_types (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) (tensorial.gcnn.NodewiseLinear attribute) number (tensorial.signals.radials.RadialBasis property) NUMBER_DECIMALS (tensorial.reaxkit.MetricsPrinter attribute) NumSpecies (in module tensorial.gcnn.atomic) O object_dict (tensorial.reaxkit.utils.log_hyperparameters parameter) (tensorial.reaxkit.utils.logging_utils.log_hyperparameters parameter) of (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.experimental.derivatives.MultiDerivative property) (tensorial.gcnn.experimental.derivatives.SingleDerivative property) (tensorial.gcnn.experimental.MultiDerivative property) (tensorial.gcnn.experimental.SingleDerivative property) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) on_before_optimizer_step() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) on_fit_end() (tensorial.reaxkit.ParityPlotter method) on_predict_batch_end() (tensorial.reaxkit.ParityPlotter method) on_predict_end() (tensorial.reaxkit.ParityPlotter method) on_stage_end() (tensorial.reaxkit.MetricsPrinter method) on_stage_iter_start() (tensorial.reaxkit.MetricsPrinter method) on_stage_start() (tensorial.reaxkit.MetricsPrinter method) on_test_batch_end() (tensorial.reaxkit.ParityPlotter method) on_test_end() (tensorial.reaxkit.ParityPlotter method) on_train_batch_end() (tensorial.reaxkit.ParityPlotter method) on_train_end() (tensorial.reaxkit.ParityPlotter method) on_validation_batch_end() (tensorial.reaxkit.ParityPlotter method) on_validation_end() (tensorial.reaxkit.ParityPlotter method) OneHot (class in tensorial) (class in tensorial.tensors) ones() (in module tensorial.utils) ones_like() (in module tensorial.utils) OpenBoundary (class in tensorial.geometry) (class in tensorial.geometry.jax_neighbours) (class in tensorial.geometry.np_neighbours) optimizer (tensorial.reaxkit.ReaxModule.on_before_optimizer_step parameter) (tensorial.ReaxModule.on_before_optimizer_step parameter) (tensorial.training.ReaxModule.on_before_optimizer_step parameter) OrthoBasis (class in tensorial.signals.radials) out (tensorial.gcnn.diff parameter) (tensorial.gcnn.experimental.derivatives.diff parameter) (tensorial.gcnn.experimental.derivatives.MultiDerivative property) (tensorial.gcnn.experimental.derivatives.SingleDerivative property) (tensorial.gcnn.experimental.diff parameter) (tensorial.gcnn.experimental.MultiDerivative property) (tensorial.gcnn.experimental.SingleDerivative property) out_field (tensorial.gcnn.atomic.SpeciesTransform attribute) (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.EdgewiseEmbedding attribute) (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) (tensorial.gcnn.NodewiseEmbedding attribute) (tensorial.gcnn.NodewiseLinear attribute) (tensorial.gcnn.NodewiseReduce attribute) (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) outs (tensorial.gcnn.adapt parameter) (tensorial.gcnn.transform_fn parameter) P p_arg (tensorial.signals.bases.SphericalBasis property) p_val (tensorial.signals.bases.SphericalBasis property) pad_with_graphs() (in module tensorial.gcnn.data) padding (tensorial.gcnn.data.GraphBatcher property) (tensorial.gcnn.data.GraphLoader property) parent (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.EdgeVectors attribute) (tensorial.gcnn.EdgewiseDecoding attribute) (tensorial.gcnn.EdgewiseEmbedding attribute) (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.GraphMetric attribute) (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) (tensorial.gcnn.metrics.GraphMetric attribute) (tensorial.gcnn.NequipLayer attribute) (tensorial.gcnn.NodewiseDecoding attribute) (tensorial.gcnn.NodewiseEmbedding attribute) (tensorial.gcnn.NodewiseLinear attribute) (tensorial.gcnn.NodewiseReduce attribute) (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) (tensorial.gcnn.Rescale attribute) (tensorial.nn.Sequential attribute) ParityPlotter (class in tensorial.reaxkit) parts (tensorial.gcnn.experimental.derivatives.MultiDerivative attribute) (tensorial.gcnn.experimental.MultiDerivative attribute) path_from_str() (in module tensorial.gcnn.utils) path_to_str() (in module tensorial.gcnn.utils) paths (tensorial.gcnn.experimental.derivatives.MultiDerivative property) (tensorial.gcnn.experimental.MultiDerivative property) pbc (tensorial.gcnn.atomic.graph_from_ase parameter) (tensorial.gcnn.atomic.graph_from_pymatgen parameter) (tensorial.gcnn.graph_from_points parameter) (tensorial.geometry.np_neighbours.PeriodicBoundary parameter) (tensorial.geometry.PeriodicBoundary parameter) per_species_rescale() (in module tensorial.gcnn.atomic) PeriodicBoundary (class in tensorial.geometry) (class in tensorial.geometry.jax_neighbours) (class in tensorial.geometry.np_neighbours) pos (tensorial.gcnn.graph_from_points parameter) pred_key (tensorial.gcnn.GraphMetric attribute) (tensorial.gcnn.metrics.GraphMetric attribute) predict_step() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) predicted() (in module tensorial.gcnn.keys) predictions (tensorial.gcnn.Loss parameter) (tensorial.gcnn.losses.Loss parameter) prepare_mask() (in module tensorial.nn_utils) print_config_tree() (in module tensorial.reaxkit.utils.rich_utils) print_order (tensorial.reaxkit.utils.rich_utils.print_config_tree parameter) print_tree() (in module tensorial.reaxkit.utils.rich_utils) pymatgen_structure (tensorial.gcnn.atomic.graph_from_pymatgen parameter) Q Qm9 (class in tensorial.datasets) (class in tensorial.datasets.qm9) QM9_STRUCTURES (tensorial.datasets.Qm9 attribute) (tensorial.datasets.qm9.Qm9 attribute) R r_max (tensorial.gcnn.atomic.graph_from_ase parameter) (tensorial.gcnn.atomic.graph_from_pymatgen parameter) (tensorial.gcnn.graph_from_points parameter) (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) radial_activation (tensorial.gcnn.NequipLayer attribute) radial_num_layers (tensorial.gcnn.NequipLayer attribute) radial_num_neurons (tensorial.gcnn.NequipLayer attribute) radial_samples (tensorial.signals.radials.OrthoBasis attribute) radial_step (tensorial.signals.radials.OrthoBasis attribute) RadialBasis (class in tensorial.signals.radials) RadialBasisEdgeEmbedding (class in tensorial.gcnn) RadialBasisEdgeEncoding (in module tensorial.gcnn) RadialSphericalBasis (class in tensorial.signals.bases) rank (tensorial.reaxkit.utils.pylogger.RankedLogger.log parameter) (tensorial.reaxkit.utils.RankedLogger.log parameter) rank_zero_only (tensorial.reaxkit.utils.pylogger.RankedLogger parameter) (tensorial.reaxkit.utils.RankedLogger parameter) RankedLogger (class in tensorial.reaxkit.utils) (class in tensorial.reaxkit.utils.pylogger) RankFilter (class in tensorial.reaxkit.utils) (class in tensorial.reaxkit.utils.pylogger) reallocate() (tensorial.geometry.jax_neighbours.NeighbourList method) ReaxModule (class in tensorial) (class in tensorial.reaxkit) (class in tensorial.training) reduce (tensorial.gcnn.NodewiseReduce attribute) reduce() (in module tensorial.gcnn) (tensorial.gcnn.GraphMetric method) (tensorial.gcnn.metrics.GraphMetric method) reduction (tensorial.gcnn.Loss parameter) (tensorial.gcnn.losses.Loss parameter) Rescale (class in tensorial.gcnn) rescale_init() (tensorial.gcnn.IndexedRescale method) reset() (tensorial.reaxkit.ParityPlotter method) resnet (tensorial.gcnn.NequipLayer attribute) resolve (tensorial.reaxkit.utils.rich_utils.print_config_tree parameter) return_config (tensorial.reaxkit.config.load_module parameter) return_graph (tensorial.gcnn.diff parameter) (tensorial.gcnn.experimental.derivatives.diff parameter) (tensorial.gcnn.experimental.diff parameter) return_graphs (tensorial.gcnn.adapt parameter) (tensorial.gcnn.transform_fn parameter) rngs (tensorial.reaxkit.from_data.FromData parameter) (tensorial.reaxkit.FromData parameter) S safe_indices (tensorial.gcnn.experimental.derivatives.GraphEntrySpec property) (tensorial.gcnn.experimental.GraphEntrySpec property) sampler (tensorial.gcnn.data.GraphLoader property) save_to_file (tensorial.reaxkit.utils.rich_utils.enforce_tags parameter) (tensorial.reaxkit.utils.rich_utils.print_config_tree parameter) scale (tensorial.gcnn.diff parameter) (tensorial.gcnn.experimental.derivatives.diff parameter) (tensorial.gcnn.experimental.diff parameter) (tensorial.gcnn.Rescale attribute) scale_fields (tensorial.gcnn.Rescale attribute) scales (tensorial.gcnn.IndexedRescale attribute) scope (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.EdgeVectors attribute) (tensorial.gcnn.EdgewiseDecoding attribute) (tensorial.gcnn.EdgewiseEmbedding attribute) (tensorial.gcnn.EdgewiseLinear attribute) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.IndexedLinear attribute) (tensorial.gcnn.IndexedRescale attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) (tensorial.gcnn.NequipLayer attribute) (tensorial.gcnn.NodewiseDecoding attribute) (tensorial.gcnn.NodewiseEmbedding attribute) (tensorial.gcnn.NodewiseLinear attribute) (tensorial.gcnn.NodewiseReduce attribute) (tensorial.gcnn.RadialBasisEdgeEmbedding attribute) (tensorial.gcnn.Rescale attribute) (tensorial.nn.Sequential attribute) self_interaction (tensorial.gcnn.graph_from_points parameter) Sequential (class in tensorial.nn) set() (tensorial.gcnn.experimental.GraphMutator method) (tensorial.gcnn.experimental.utils.GraphMutator method) setup() (tensorial.gcnn.data.GraphDataModule method) (tensorial.gcnn.derivatives.Grad method) (tensorial.gcnn.derivatives.Jacfwd method) (tensorial.gcnn.derivatives.Jacobian method) (tensorial.gcnn.EdgewiseLinear method) (tensorial.gcnn.Grad method) (tensorial.gcnn.IndexedRescale method) (tensorial.gcnn.Jacfwd method) (tensorial.gcnn.Jacobian method) (tensorial.gcnn.NequipLayer method) (tensorial.gcnn.NodewiseLinear method) (tensorial.gcnn.NodewiseReduce method) (tensorial.gcnn.RadialBasisEdgeEmbedding method) (tensorial.gcnn.Rescale method) (tensorial.nn.Sequential method) shape_check() (in module tensorial.gcnn) shift (tensorial.gcnn.Rescale attribute) shift_fields (tensorial.gcnn.Rescale attribute) shift_init() (tensorial.gcnn.IndexedRescale method) shifts (tensorial.gcnn.IndexedRescale attribute) shuffle (tensorial.gcnn.data.GraphLoader property) sign (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) SimpleRadialSphericalBasis (class in tensorial.signals.bases) SingleDerivative (class in tensorial.gcnn.experimental) (class in tensorial.gcnn.experimental.derivatives) skip_connection (tensorial.gcnn.NequipLayer attribute) spatial_graph() (in module tensorial.gcnn.random) SpeciesTransform (class in tensorial.gcnn.atomic) sphere_volume() (in module tensorial.geometry.unit_cells) SphericalBasis (class in tensorial.signals.bases) SphericalHarmonic (class in tensorial) (class in tensorial.tensors) stage (tensorial.gcnn.data.GraphDataModule.setup parameter) state (tensorial.gcnn.atomic.AvgNumNeighboursByAtomType parameter) step() (tensorial.reaxkit.ReaxModule static method) (tensorial.ReaxModule static method) (tensorial.training.ReaxModule static method) strict_self_interaction (tensorial.gcnn.graph_from_points parameter) Sum (class in tensorial.signals.functions) T target_key (tensorial.gcnn.GraphMetric attribute) (tensorial.gcnn.metrics.GraphMetric attribute) targets (tensorial.gcnn.data.GraphBatch attribute) (tensorial.gcnn.Loss parameter) (tensorial.gcnn.losses.Loss parameter) task_func (tensorial.reaxkit.utils.task_wrapper parameter) (tensorial.reaxkit.utils.utils.task_wrapper parameter) task_wrapper() (in module tensorial.reaxkit.utils) (in module tensorial.reaxkit.utils.utils) tensor (tensorial.CartesianTensor.from_tensor parameter) (tensorial.tensors.CartesianTensor.from_tensor parameter) tensorial module tensorial.base module tensorial.config module tensorial.datasets module tensorial.datasets.qm9 module tensorial.gcnn module tensorial.gcnn.atomic module tensorial.gcnn.atomic.keys module tensorial.gcnn.calc module tensorial.gcnn.data module tensorial.gcnn.derivatives module tensorial.gcnn.experimental module tensorial.gcnn.experimental.derivatives module tensorial.gcnn.experimental.utils module tensorial.gcnn.keys module tensorial.gcnn.losses module tensorial.gcnn.metrics module tensorial.gcnn.random module tensorial.gcnn.typing module tensorial.gcnn.utils module tensorial.geometry module tensorial.geometry.distances module tensorial.geometry.jax_neighbours module tensorial.geometry.np_neighbours module tensorial.geometry.unit_cells module tensorial.nn module tensorial.nn_utils module tensorial.reaxkit module tensorial.reaxkit.cli module tensorial.reaxkit.config module tensorial.reaxkit.evaluate module tensorial.reaxkit.from_data module tensorial.reaxkit.keys module tensorial.reaxkit.train module tensorial.reaxkit.utils module tensorial.reaxkit.utils.instantiators module tensorial.reaxkit.utils.logging_utils module tensorial.reaxkit.utils.pylogger module tensorial.reaxkit.utils.rich_utils module tensorial.reaxkit.utils.utils module tensorial.signals module tensorial.signals.bases module tensorial.signals.expansion module tensorial.signals.functions module tensorial.signals.radials module tensorial.tensors module tensorial.training module tensorial.typing module tensorial.utils module tensorial_attrs() (in module tensorial) (in module tensorial.base) test_dataloader() (tensorial.gcnn.data.GraphDataModule method) test_step() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) to_graph() (tensorial.datasets.Qm9 method) (tensorial.datasets.qm9.Qm9 method) train() (in module tensorial.reaxkit.train) train_dataloader() (tensorial.gcnn.data.GraphDataModule method) train_val_test_split (tensorial.gcnn.data.GraphDataModule parameter) training_step() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) transform_fn() (in module tensorial.gcnn) type_field (tensorial.gcnn.atomic.AvgNumNeighboursByAtomType parameter) TypeContributionLstsq (class in tensorial.gcnn.atomic) types_field (tensorial.gcnn.NodewiseLinear attribute) U UNKNOWN (tensorial.reaxkit.utils.pylogger.RankFilter attribute) (tensorial.reaxkit.utils.RankFilter attribute) update() (tensorial.gcnn.atomic.EnergyContributionLstsq method) (tensorial.gcnn.atomic.TypeContributionLstsq method) (tensorial.gcnn.experimental.GraphMutator method) (tensorial.gcnn.experimental.utils.GraphMutator method) update_graph() (in module tensorial.gcnn.experimental) (in module tensorial.gcnn.experimental.utils) UpdateDict (class in tensorial.gcnn.utils) URL (tensorial.datasets.Qm9 attribute) (tensorial.datasets.qm9.Qm9 attribute) use_calculator (tensorial.gcnn.atomic.graph_from_ase parameter) V val_dataloader() (tensorial.gcnn.data.GraphDataModule method) validation_step() (tensorial.reaxkit.ReaxModule method) (tensorial.ReaxModule method) (tensorial.training.ReaxModule method) vwhere() (in module tensorial.nn_utils) W WeightedLoss (class in tensorial.gcnn) (class in tensorial.gcnn.losses) weights (tensorial.gcnn.losses.WeightedLoss parameter) (tensorial.gcnn.losses.WeightedLoss property) (tensorial.gcnn.WeightedLoss parameter) (tensorial.gcnn.WeightedLoss property) with_edge_vectors() (in module tensorial.gcnn) with_new_sampler() (tensorial.gcnn.data.GraphLoader method) wrt (tensorial.gcnn.derivatives.Grad attribute) (tensorial.gcnn.derivatives.Jacfwd attribute) (tensorial.gcnn.derivatives.Jacobian attribute) (tensorial.gcnn.diff parameter) (tensorial.gcnn.experimental.derivatives.diff parameter) (tensorial.gcnn.experimental.derivatives.SingleDerivative property) (tensorial.gcnn.experimental.diff parameter) (tensorial.gcnn.experimental.SingleDerivative property) (tensorial.gcnn.Grad attribute) (tensorial.gcnn.Jacfwd attribute) (tensorial.gcnn.Jacobian attribute) X xtx (tensorial.gcnn.atomic.TypeContributionLstsq attribute) xty (tensorial.gcnn.atomic.TypeContributionLstsq attribute) Z zeros() (in module tensorial.utils) zeros_like() (in module tensorial.utils)