xnn.gnn.featurizers#

Modules

cartesian

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

cutoff

Cutoff envelope of the GNN family: the NequIP/MACE polynomial.

radial

Radial pieces of the equivariant GNN edge embedding.

spherical

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

spherical_bessel

The 2D spherical Fourier-Bessel basis of DimeNet (Gasteiger et al., ICLR 2020).