Loading ACE Potential in ASE

ASE
1

I have an Atomic Cluster Expansion potential, it contains a .yace file, and a .table file for the vdW interactions. I can get the potential loaded as a LAMMPS calculator, however these seem to explode, I’m wondering if there is another way to load it in? I’ve been using quippy to load GAP potentials but I can’t seem to find anything on ACE potentials.

Any help is much appreciated!

2

For ACE I think you want either Pacemaker (Quick start - pacemaker) or ACEpotentials.jl (python-ase · ACEpotentials.jl) . I don’t know if ACEpotentials.js (the python interface is called pyjulip) can read YACE files, it may only export them. I think the YACE format is really meant for use with LAMMPS?