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.