xnn.gnn

Graph-network family: SchNet, DimeNet, DimeNet++, GemNet, PaiNN, and NequIP / MACE / Allegro / CACE / AIMNet2 (these need e3nn).

Modules

constants	Constants of the GNN potentials that stay exact in float64.
fast	Fast paths of the equivariant GNN blocks (fused cuEquivariance kernels).
featurizers
models	Graph-network models: SchNet, DimeNet, DimeNet++, GemNet and PaiNN (plain PyTorch) and the E(3)-equivariant NequIP / MACE / Allegro / CACE / AIMNet2 (e3nn).