Analytical Hessians

The analytical hessian can be computed using ASE calculator, as in the following example:

from mace.calculators import mace_mp
from ase import build

atoms = build.molecule('H2O')
calc = mace_mp(model="medium", dispersion=False, default_dtype="float64",device='cuda')
atoms.calc = calc
hessian = calc.get_hessian(atoms=atoms)

Note: The implementation of analytical Hessians in MACE is based on the methodology described in [1]. Users are encouraged to cite this paper when using Hessians in their work.