FusedSCEquiTensorPot

FusedSCEquiTensorPot (FSCETP) is an E(3)-equivariant neural potential for atomistic modeling.

Features
Multiple tensor product modes (spherical, partial-cartesian, pure-cartesian-sparse, pure-cartesian-ictd, etc.)
Field-aware learning (electric/magnetic fields, etc)
Physical tensor targets (dipole, polarizability, etc.)
Multi-fidelity training
Active learning
LAMMPS deployment (MFFTORCH, ML-IAP)