Unit of get_potential_energy()
Closed this issue · 2 comments
and-tos commented
What's the unit of the potential energy returned in the ASE example?
from mace.calculators import mace_off
from ase import build
atoms = build.molecule('H2O')
calc = mace_off(model="medium", device='cuda')
atoms.calc = calc
print(atoms.get_potential_energy())
lucasdekam commented
The energy is in eV: https://wiki.fysik.dtu.dk/ase/ase/units.html
ilyes319 commented
And the forces are in eV/Angstrom.