search

ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Other
554 stars 205 forks source link

Unit of get_potential_energy() #630

Closed and-tos closed 1 month ago

and-tos commented 1 month ago

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 1 month ago

The energy is in eV: https://wiki.fysik.dtu.dk/ase/ase/units.html

ilyes319 commented 1 month ago

And the forces are in eV/Angstrom.