Index

A

as_list() (m3gnet.graph.MaterialGraph method) as_tf() (m3gnet.graph.MaterialGraph method) assemble_material_graph() (in module m3gnet.graph) ATOM_POSITIONS (m3gnet.graph.Index attribute) atom_positions (m3gnet.graph.MaterialGraph attribute)

AtomNetwork (class in m3gnet.layers) AtomReduceState (class in m3gnet.layers) AtomRef (class in m3gnet.layers) ATOMS (m3gnet.graph.Index attribute) atoms (m3gnet.graph.MaterialGraph attribute)

B

base_attributes (m3gnet.graph.MaterialGraph attribute) BaseAtomRef (class in m3gnet.layers) BaseGraphConverter (class in m3gnet.graph) BasePotential (class in m3gnet.models) BOND_ATOM_INDICES (m3gnet.graph.Index attribute) bond_atom_indices (m3gnet.graph.MaterialGraph attribute)

BOND_WEIGHTS (m3gnet.graph.Index attribute) bond_weights (m3gnet.graph.MaterialGraph attribute) BondNetwork (class in m3gnet.layers) BONDS (m3gnet.graph.Index attribute) bonds (m3gnet.graph.MaterialGraph attribute) broadcast_states_to_atoms() (in module m3gnet.utils) broadcast_states_to_bonds() (in module m3gnet.utils)

C

calculate() (m3gnet.models.M3GNetCalculator method) call() (m3gnet.layers.AtomNetwork method) (m3gnet.layers.AtomReduceState method) (m3gnet.layers.AtomRef method) (m3gnet.layers.BaseAtomRef method) (m3gnet.layers.BondNetwork method) (m3gnet.layers.Embedding method) (m3gnet.layers.GatedMLP method) (m3gnet.layers.GraphNetworkLayer method) (m3gnet.layers.GraphUpdate method) (m3gnet.layers.GraphUpdateFunc method) (m3gnet.layers.MLP method) (m3gnet.layers.MultiFieldReadout method) (m3gnet.layers.PairDistance method) (m3gnet.layers.PairRadialBasisExpansion method) (m3gnet.layers.PairVector method) (m3gnet.layers.Pipe method) (m3gnet.layers.RadialBasisFunctions method) (m3gnet.layers.ReadOut method) (m3gnet.layers.ReduceReadOut method) (m3gnet.layers.Set2Set method) (m3gnet.layers.SphericalBesselWithHarmonics method) (m3gnet.layers.StateNetwork method) (m3gnet.layers.ThreeDInteraction method) (m3gnet.layers.WeightedReadout method) (m3gnet.models.BasePotential method) (m3gnet.models.M3GNet method)

check_array_equal() (in module m3gnet.utils) check_shape_consistency() (in module m3gnet.utils) combine_sbf_shf() (in module m3gnet.utils) ConcatAtoms (class in m3gnet.layers) ConcatBondAtomState (class in m3gnet.layers) convert() (m3gnet.graph.BaseGraphConverter method) (m3gnet.graph.RadiusCutoffGraphConverter method) convert_many() (m3gnet.graph.BaseGraphConverter method) copy() (m3gnet.graph.MaterialGraph method) cosine() (in module m3gnet.layers)

D

DataType (class in m3gnet.config)

E

Embedding (class in m3gnet.layers)

F

fit() (m3gnet.layers.AtomRef method) from_config() (m3gnet.layers.Pipe class method) (m3gnet.models.M3GNet class method)

from_dir() (m3gnet.models.M3GNet class method) from_list() (m3gnet.graph.MaterialGraph class method)

G

GatedAtomUpdate (class in m3gnet.layers) GatedMLP (class in m3gnet.layers) Gaussian (class in m3gnet.utils) get_atom_features() (m3gnet.graph.BaseGraphConverter static method) get_config() (m3gnet.graph.RadiusCutoffGraphConverter method) (m3gnet.layers.AtomReduceState method) (m3gnet.layers.AtomRef method) (m3gnet.layers.ConcatAtoms method) (m3gnet.layers.ConcatBondAtomState method) (m3gnet.layers.GatedAtomUpdate method) (m3gnet.layers.GatedMLP method) (m3gnet.layers.GraphFeaturizer method) (m3gnet.layers.GraphFieldEmbedding method) (m3gnet.layers.GraphNetworkLayer method) (m3gnet.layers.GraphUpdateFunc method) (m3gnet.layers.MLP method) (m3gnet.layers.MultiFieldReadout method) (m3gnet.layers.PairRadialBasisExpansion method) (m3gnet.layers.Pipe method) (m3gnet.layers.RadialBasisFunctions method) (m3gnet.layers.ReduceReadOut method) (m3gnet.layers.Set2Set method) (m3gnet.layers.SphericalBesselWithHarmonics method) (m3gnet.layers.ThreeDInteraction method) (m3gnet.layers.WeightedReadout method) (m3gnet.models.M3GNet method)

get_ef() (m3gnet.models.BasePotential method) get_ef_tensor() (m3gnet.models.BasePotential method) get_efs() (m3gnet.models.BasePotential method) get_efs_tensor() (m3gnet.models.BasePotential method) get_energies() (m3gnet.models.BasePotential method) (m3gnet.models.Potential method) get_fixed_radius_bonding() (in module m3gnet.graph) get_forces() (m3gnet.models.BasePotential method) get_length() (in module m3gnet.utils) get_pair_vector_from_graph() (in module m3gnet.graph) get_range_indices_from_n() (in module m3gnet.utils) get_segment_indices_from_n() (in module m3gnet.utils) get_spherical_bessel_roots() (in module m3gnet.utils) get_states() (m3gnet.graph.BaseGraphConverter method) get_stresses() (m3gnet.models.BasePotential method) graph_with_position_attributes (m3gnet.graph.MaterialGraph attribute) GraphFeaturizer (class in m3gnet.layers) GraphFieldEmbedding (class in m3gnet.layers) GraphModelMixin (class in m3gnet.models) GraphNetworkLayer (class in m3gnet.layers) GraphUpdate (class in m3gnet.layers) GraphUpdateFunc (class in m3gnet.layers)

H

has_threebody (m3gnet.graph.MaterialGraph property)

I

implemented_properties (m3gnet.models.M3GNetCalculator attribute) include_threebody_indices() (in module m3gnet.graph)

Index (class in m3gnet.graph) inverse_transform() (m3gnet.layers.AtomRef method)

L

LATTICES (m3gnet.graph.Index attribute)

lattices (m3gnet.graph.MaterialGraph attribute) load() (m3gnet.models.M3GNet class method)

M

m3gnet module M3GNet (class in m3gnet.models) m3gnet.callbacks module m3gnet.cli module m3gnet.config module m3gnet.graph module m3gnet.layers module m3gnet.models module m3gnet.trainers module m3gnet.type module m3gnet.utils module

M3GNetCalculator (class in m3gnet.models) main() (in module m3gnet.cli) ManualStop (class in m3gnet.callbacks) MaterialGraph (class in m3gnet.graph) MaterialGraphBatch (class in m3gnet.graph) MaterialGraphBatchEnergyForceStress (class in m3gnet.graph) MLP (class in m3gnet.layers) module m3gnet m3gnet.callbacks m3gnet.cli m3gnet.config m3gnet.graph m3gnet.layers m3gnet.models m3gnet.trainers m3gnet.type m3gnet.utils MolecularDynamics (class in m3gnet.models) MultiFieldReadout (class in m3gnet.layers)

N

n_atom (m3gnet.graph.MaterialGraph property) N_ATOMS (m3gnet.graph.Index attribute) n_atoms (m3gnet.graph.MaterialGraph attribute) n_bond (m3gnet.graph.MaterialGraph property) N_BONDS (m3gnet.graph.Index attribute) n_bonds (m3gnet.graph.MaterialGraph attribute) n_struct (m3gnet.graph.MaterialGraph property)

N_TRIPLE_I (m3gnet.graph.Index attribute) n_triple_i (m3gnet.graph.MaterialGraph attribute) N_TRIPLE_IJ (m3gnet.graph.Index attribute) n_triple_ij (m3gnet.graph.MaterialGraph attribute) N_TRIPLE_S (m3gnet.graph.Index attribute) n_triple_s (m3gnet.graph.MaterialGraph attribute) np_float (m3gnet.config.DataType attribute) np_int (m3gnet.config.DataType attribute)

O

on_batch_end() (m3gnet.callbacks.ManualStop method)

on_epoch_end() (m3gnet.graph.MaterialGraphBatch method)

P

PairDistance (class in m3gnet.layers) PairRadialBasisExpansion (class in m3gnet.layers) PairVector (class in m3gnet.layers) PBC_OFFSETS (m3gnet.graph.Index attribute) pbc_offsets (m3gnet.graph.MaterialGraph attribute) PHI (m3gnet.graph.Index attribute) phi (m3gnet.graph.MaterialGraph attribute) Pipe (class in m3gnet.layers)

polynomial() (in module m3gnet.layers) Potential (class in m3gnet.models) PotentialTrainer (class in m3gnet.trainers) predict_graph() (m3gnet.models.GraphModelMixin method) predict_graphs() (m3gnet.models.GraphModelMixin method) predict_properties() (m3gnet.layers.AtomRef method) predict_structure() (m3gnet.models.GraphModelMixin method) predict_structures() (m3gnet.models.GraphModelMixin method)

R

RadialBasisFunctions (class in m3gnet.layers) RadiusCutoffGraphConverter (class in m3gnet.graph) rbf_j0() (m3gnet.utils.SphericalBesselFunction static method) ReadOut (class in m3gnet.layers) ReduceReadOut (class in m3gnet.layers) register() (in module m3gnet.utils) register_plain() (in module m3gnet.utils)

relax() (m3gnet.models.Relaxer method) relax_structure() (in module m3gnet.cli) Relaxer (class in m3gnet.models) repeat_with_n() (in module m3gnet.utils) reshape_array() (in module m3gnet.utils) restart_from_directory() (m3gnet.trainers.Trainer method) run() (m3gnet.models.MolecularDynamics method)

S

save() (m3gnet.models.M3GNet method) Set2Set (class in m3gnet.layers) set_atoms() (m3gnet.models.MolecularDynamics method) set_default_states() (m3gnet.graph.BaseGraphConverter method) set_dtype() (m3gnet.config.DataType class method) set_element_refs() (m3gnet.models.M3GNet method) set_global_dtypes() (in module m3gnet.config) set_property_per_element() (m3gnet.layers.AtomRef method)

spherical_bessel_roots() (in module m3gnet.utils) spherical_bessel_smooth() (in module m3gnet.utils) SphericalBesselFunction (class in m3gnet.utils) SphericalBesselWithHarmonics (class in m3gnet.layers) SphericalHarmonicsFunction (class in m3gnet.utils) StateNetwork (class in m3gnet.layers) STATES (m3gnet.graph.Index attribute) states (m3gnet.graph.MaterialGraph attribute)

T

tf_compute_distance_angle() (in module m3gnet.graph) tf_float (m3gnet.config.DataType attribute) tf_int (m3gnet.config.DataType attribute) THETA (m3gnet.graph.Index attribute) theta (m3gnet.graph.MaterialGraph attribute) three_body_attributes (m3gnet.graph.MaterialGraph attribute) ThreeDInteraction (class in m3gnet.layers)

train() (m3gnet.trainers.PotentialTrainer method) (m3gnet.trainers.Trainer method) Trainer (class in m3gnet.trainers) transform() (m3gnet.layers.AtomRef method) TRIPLE_BOND_INDICES (m3gnet.graph.Index attribute) triple_bond_indices (m3gnet.graph.MaterialGraph attribute) TRIPLE_BOND_LENGTHS (m3gnet.graph.Index attribute) triple_bond_lengths (m3gnet.graph.MaterialGraph attribute)

U

unsorted_segment_fraction() (in module m3gnet.utils) unsorted_segment_softmax() (in module m3gnet.utils) update_atoms() (m3gnet.layers.AtomNetwork method) (m3gnet.layers.GatedAtomUpdate method)

update_bonds() (m3gnet.layers.BondNetwork method) (m3gnet.layers.ConcatAtoms method) (m3gnet.layers.PairRadialBasisExpansion method) update_states() (m3gnet.layers.ConcatBondAtomState method) (m3gnet.layers.StateNetwork method)

W

WeightedReadout (class in m3gnet.layers)