python-ase

An ACEpotentials.jl model can be used in python as an ase calculator. To do this, you will need to install two python packages, julia and pyjulip as documented on the installation page.

Python reads the potential.json file directly. To load an ACE potential as an ase calculator, use the following syntax:

import pyjulip
calc = pyjulip.ACE1("first_potential.json")

Using that calculator, we can then evaluatuate energies, forces, etc, e.g.,

ats = ase.io.read('atoms_object.xyz')
ats.calc = calc
print(ats.get_potential_energy())

See the ase documentation for more details.