Index

_

__commit_id__ (in module deepmd_gnn._version) __version__ (in module deepmd_gnn) (in module deepmd_gnn._version) __version_tuple__ (in module deepmd_gnn._version)

_load_observed_type_stat_compat() (in module deepmd_gnn.mace) (in module deepmd_gnn.nequip) _observed_type (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute) _parser_error() (in module deepmd_gnn.cli)

A

atomic_model (deepmd_gnn.mace.MaceModel property) (deepmd_gnn.nequip.NequipModel property)

atomic_numbers (deepmd_gnn.mace.MaceModel attribute) avg_num_neighbors (deepmd_gnn.mace.MaceModel attribute)

B

BesselBasis_trainable: nequip/BesselBasis_trainable (Argument)

build_parser() (in module deepmd_gnn.cli)

C

chemical_embedding_irreps_out: nequip/chemical_embedding_irreps_out (Argument) commit_id (in module deepmd_gnn._version) compute_or_load_stat() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

conv_to_output_hidden_irreps_out: nequip/conv_to_output_hidden_irreps_out (Argument) convert_mace_off_to_deepmd() (in module deepmd_gnn.mace_off) correlation: mace/correlation (Argument)

D

deepmd_gnn module deepmd_gnn.__main__ module deepmd_gnn._version module deepmd_gnn.argcheck module deepmd_gnn.cli module deepmd_gnn.env module deepmd_gnn.mace module

deepmd_gnn.mace_off module deepmd_gnn.mace_off_cli module deepmd_gnn.nequip module deepmd_gnn.op module deserialize() (deepmd_gnn.mace.MaceModel class method) (deepmd_gnn.nequip.NequipModel class method) distance_transform: mace/distance_transform (Argument) download_mace_off_model() (in module deepmd_gnn.mace_off) (in module deepmd_gnn.mace_off_cli) DP_GNN_USE_MAPPING (in module deepmd_gnn.env)

E

e0 (deepmd_gnn.nequip.NequipModel attribute)

ELEMENTS (in module deepmd_gnn.mace)

F

feature_irreps_hidden: nequip/feature_irreps_hidden (Argument) fitting_output_def() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) forward() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

forward_lower() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) forward_lower_common() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

G

gate: mace/gate (Argument) get_dim_aparam() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_dim_fparam() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_mace_off_cache_dir() (in module deepmd_gnn.mace_off_cli) get_model() (deepmd_gnn.mace.MaceModel class method) get_nnei() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_nsel() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

get_observed_type_list() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_rcut() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_sel() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_sel_type() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) get_type_map() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

H

has_message_passing() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

hidden_irreps: mace/hidden_irreps (Argument)

I

interaction: mace/interaction (Argument) invariant_layers: nequip/invariant_layers (Argument) invariant_neurons: nequip/invariant_neurons (Argument)

irreps_edge_sh: nequip/irreps_edge_sh (Argument) is_aparam_nall() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

L

l_max: nequip/l_max (Argument)

load_library() (in module deepmd_gnn.op) load_mace_off_model() (in module deepmd_gnn.mace_off)

M

mace (Argument) mace: mace/correlation (Argument) correlation: mace/distance_transform (Argument) distance_transform: mace/gate (Argument) gate: mace/hidden_irreps (Argument) hidden_irreps: mace/interaction (Argument) interaction: mace/max_ell (Argument) max_ell: mace/MLP_irreps (Argument) MLP_irreps: mace/num_cutoff_basis (Argument) num_cutoff_basis: mace/num_interactions (Argument) num_interactions: mace/num_radial_basis (Argument) num_radial_basis: mace/pair_repulsion (Argument) pair_repulsion: mace/precision (Argument) precision: mace/r_max (Argument) r_max: mace/radial_MLP (Argument) radial_MLP: mace/radial_type (Argument) radial_type: mace/sel (Argument) sel: mace/std (Argument) std:

mace: mace (Argument) mace_model_args() (in module deepmd_gnn) (in module deepmd_gnn.argcheck) MACE_OFF_MODEL_CHOICES (in module deepmd_gnn.mace_off_cli) MACE_OFF_MODEL_SHA256 (in module deepmd_gnn.mace_off_cli) MACE_OFF_MODEL_URLS (in module deepmd_gnn.mace_off_cli) MACE_OFF_MODELS (in module deepmd_gnn.mace_off_cli) MaceModel (class in deepmd_gnn.mace) main() (in module deepmd_gnn.cli) max_ell: mace/max_ell (Argument) mixed_types() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) MLP_irreps: mace/MLP_irreps (Argument) mm_types (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute) model (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute) model_output_def() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) model_output_type() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) module deepmd_gnn deepmd_gnn.__main__ deepmd_gnn._version deepmd_gnn.argcheck deepmd_gnn.cli deepmd_gnn.env deepmd_gnn.mace deepmd_gnn.mace_off deepmd_gnn.mace_off_cli deepmd_gnn.nequip deepmd_gnn.op

N

nequip (Argument) nequip: nequip/BesselBasis_trainable (Argument) BesselBasis_trainable: nequip/chemical_embedding_irreps_out (Argument) chemical_embedding_irreps_out: nequip/conv_to_output_hidden_irreps_out (Argument) conv_to_output_hidden_irreps_out: nequip/feature_irreps_hidden (Argument) feature_irreps_hidden: nequip/invariant_layers (Argument) invariant_layers: nequip/invariant_neurons (Argument) invariant_neurons: nequip/irreps_edge_sh (Argument) irreps_edge_sh: nequip/l_max (Argument) l_max: nequip/nonlinearity_type (Argument) nonlinearity_type: nequip/num_basis (Argument) num_basis: nequip/num_features (Argument) num_features: nequip/num_layers (Argument) num_layers: nequip/parity (Argument) parity: nequip/PolynomialCutoff_p (Argument) PolynomialCutoff_p:

nequip/precision (Argument) precision: nequip/r_max (Argument) r_max: nequip/sel (Argument) sel: nequip/use_sc (Argument) use_sc: nequip: nequip (Argument) nequip_model_args() (in module deepmd_gnn.argcheck) NequipModel (class in deepmd_gnn.nequip) nonlinearity_type: nequip/nonlinearity_type (Argument) ntypes (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute) num_basis: nequip/num_basis (Argument) num_cutoff_basis: mace/num_cutoff_basis (Argument) num_features: nequip/num_features (Argument) num_interactions (deepmd_gnn.mace.MaceModel attribute) num_interactions: mace/num_interactions (Argument) num_layers (deepmd_gnn.nequip.NequipModel attribute) num_layers: nequip/num_layers (Argument) num_radial_basis: mace/num_radial_basis (Argument)

O

observed_type (deepmd_gnn.mace.MaceModel property) (deepmd_gnn.nequip.NequipModel property)

P

pair_repulsion: mace/pair_repulsion (Argument) params (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute) parity: nequip/parity (Argument) PeriodicTable (in module deepmd_gnn.mace)

PolynomialCutoff_p: nequip/PolynomialCutoff_p (Argument) precision: mace/precision (Argument) nequip/precision (Argument) preset_out_bias (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute)

R

r_max: mace/r_max (Argument) nequip/r_max (Argument) radial_MLP: mace/radial_MLP (Argument)

radial_type: mace/radial_type (Argument) rcut (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute)

S

sel (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute) sel: mace/sel (Argument) nequip/sel (Argument)

serialize() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method) SHARED_LIB_DIR (in module deepmd_gnn.op) std: mace/std (Argument)

T

translated_output_def() (deepmd_gnn.mace.MaceModel method) (deepmd_gnn.nequip.NequipModel method)

type_map (deepmd_gnn.mace.MaceModel attribute) (deepmd_gnn.nequip.NequipModel attribute)

U

update_sel() (deepmd_gnn.mace.MaceModel class method) (deepmd_gnn.nequip.NequipModel class method)

use_sc: nequip/use_sc (Argument)

V

version (in module deepmd_gnn._version)

version_tuple (in module deepmd_gnn._version)