xnn.gnn.featurizers#

Modules

cartesian

Cartesian angular edge basis for the CACE potential (Cheng 2024).

cutoff

Polynomial cutoff envelope used by the equivariant GNN edge embedding (NequIP/MACE).

radial

Radial pieces of the equivariant GNN edge embedding.

spherical

Equivariant edge featurization for E(3) GNNs (NequIP / MACE / Allegro).