graph2mat.core.data.node_feats

Experimental module for defining node features.

You probably don’t care about this module unless you have come here to find it because you want to play with node features.

Usually node features/embeddings should be defined by the atomic environment descriptor of choice, but I was playing with these to incorporate the total dipole of water as a global descriptor into MACE.

Classes

NodeFeature(config, data_processor)
Nothing(config, data_processor)
NothingVector(config, data_processor)
One(config, data_processor)
OneHotZ(config, data_processor)
WaterDipole(config, data_processor)
WaterDipoleInv(config, data_processor)

class graph2mat.core.data.node_feats.NodeFeature(config, data_processor)

Bases: object

static get_e3nn_irreps(data_processor)

static get_feature(config: dict, data_processor) → ndarray

registry = {'Nothing': <class 'graph2mat.core.data.node_feats.Nothing'>, 'NothingVector': <class 'graph2mat.core.data.node_feats.NothingVector'>, 'One': <class 'graph2mat.core.data.node_feats.One'>, 'OneHotZ': <class 'graph2mat.core.data.node_feats.OneHotZ'>, 'WaterDipole': <class 'graph2mat.core.data.node_feats.WaterDipole'>, 'WaterDipoleInv': <class 'graph2mat.core.data.node_feats.WaterDipoleInv'>}

class graph2mat.core.data.node_feats.Nothing(config, data_processor)

Bases: NodeFeature

static get_e3nn_irreps(basis_table)

static get_feature(config, data_processor)

class graph2mat.core.data.node_feats.NothingVector(config, data_processor)

Bases: NodeFeature

static get_e3nn_irreps(basis_table)

static get_feature(config, data_processor)

class graph2mat.core.data.node_feats.One(config, data_processor)

Bases: NodeFeature

static get_e3nn_irreps(basis_table)

static get_feature(config, data_processor)

class graph2mat.core.data.node_feats.OneHotZ(config, data_processor)

Bases: NodeFeature

static get_e3nn_irreps(basis_table)

static get_feature(config, data_processor)

class graph2mat.core.data.node_feats.WaterDipole(config, data_processor)

Bases: NodeFeature

static get_e3nn_irreps(basis_table)

static get_feature(config, data_processor)

class graph2mat.core.data.node_feats.WaterDipoleInv(config, data_processor)

Bases: NodeFeature

static get_e3nn_irreps(basis_table)

static get_feature(config, data_processor)