enerzyme.models.leftnet.core

Functions

check_and_reshape_cell(cell)
get_max_neighbors_mask(natoms, index, ...)	Give a mask that filters out edges so that each atom has at most max_num_neighbors_threshold neighbors.
get_pbc_distances(pos, edge_index, cell, ...)
print_fingerprint(s, batch, dump_file_path)
radius_graph_pbc(data, radius, ...[, pbc])
swish(x)

Classes

EquiMessagePassing(hidden_channels, num_radial)
EquiOutput(hidden_channels)
FTE(hidden_channels)
GatedEquivariantBlock(hidden_channels, ...)	Gated Equivariant Block as defined in Stt et al. (2021): Equivariant message passing for the prediction of tensorial properties and molecular spectra.
LEFTNet([cutoff_sr, num_layers, ...])
NeighborEmb(hid_dim)
S_vector(hid_dim)
aggregate_pos([aggr])
rbf_emb(num_rbf, rbound_upper[, rbf_trainable])	modified: delete cutoff with r