jmgoff

Collection of regression tests for LAMMPS MD code

Tutorial for automation for atomistic model training

Modules and libraries to generate permutation-adapted atomic cluster expansion (ACE) descriptors. The libraries may be used to generate descriptor labels as well as generalized wigner symbols, used to reduce products of spherical harmonics. There are tools to write potential files compatible with the ML-PACE package in LAMMPS.

lammps-user-pace with updated ace_evaluator arrays for lammps compute