I’m slightly confused as to how to run the MACE calculator on multiple threads, I can’t seem to find anything in any of the documentation.
from mace.calculators import mace_mp
from ase import build
atoms = build.molecule('H2O')
calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu')
atoms.calc = calc
print(atoms.get_potential_energy())
That’s about as simple as the code can get. Thanks for any help!