Is it possible to calculate charged molecules with the MACE ASE calculator?

[keceli]

Describe the bug
While I am not sure if MACE-MP models are good for charged molecules, I wanted to give it a try. However, I see that MACE calculator doesn't take the charge into account. How should I set the charge_key in the MACE calculator? I tried different keywords (the default 'Qs', charges etc), but none worked so far. I believe this keyword is for the charges in the training set, but I tried it anyways since the calculator didn't make use of the charges set in the atoms object. I'd appreciate any help.

To Reproduce
The following script should reproduce the problem, you will get the same energy for the neutral and charged molecule.

import ase
from mace.calculators import mace_mp

atoms = ase.build.molecule('H2O')
atoms.set_initial_charges([0,0,0])
atoms.calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu', charges_key='initial_charges')
print(atoms.get_potential_energy())
atoms.set_initial_charges([0,0,1])
atoms.calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu', charges_key='initial_charges')
print(atoms.get_potential_energy())

[ilyes319]

While MACE can predict energies and forces on charged molecule, it does not take total charges as input. Models that do that will be available in a few months.

Secondly for molecular systems, I encourage use to use mace-off that is trained specifically for molecular systems.

[nihil39]

While MACE can predict energies and forces on charged molecule, it does not take total charges as input. Models that do that will be available in a few months.

Secondly for molecular systems, I encourage use to use mace-off that is trained specifically for molecular systems.

Is MACE-OFF better even for inorganic systems like pure water or water with ions?

[keceli]

Got it. Thank you @ilyes319. I had to use mace-mp models, since the charged molecule has a transition metal.

@nihil39 I think MACE-OFF supports only H, C, N, O, P, S, F, Cl, Br, I. See here.