xnn.gnn.featurizers.spherical#
Equivariant edge featurization for E(3) GNNs (NequIP / MACE / Allegro).
Computes, per edge, the geometric inputs the equivariant interaction blocks need: the direction encoded as spherical harmonics Y_l(r_hat) (equivariant edge attributes) and the length encoded with a smooth radial basis (invariant weights for the tensor-product paths).
Requires e3nn: pip install “xnn[gnn]”
Classes
|
Per-edge geometric featurizer for E(3)-equivariant GNNs. |