An ACE1 potential can be used in python as an
ase calculator. To do this, you will need to install two python packages,
pyjulip as documented on the installation page.
Python reads the
potential.json file directly. To load and use an ACE potential, use the following syntax:
import pyjulip calc = pyjulip.ACE1("first_potential.json")
evaluation is then:
ats = ase.io.read('atoms_object.xyz') ats.calc = calc print(ats.get_potential_energy())
ase documentation for more details.