LAMMPS loadable MP0 model?

[hari-ushankar]

Hi folks,

Very exciting to see the foundation model for multi-element systems. :)

I was wondering if there is a model that is readily available to load in LAMMPS and perform structural minimization?

I see that one needs a .pt file to load into LAMMPS from the tutorial here: https://mace-docs.readthedocs.io/en/latest/guide/lammps.html#id2

But the publicly available MACE model is of the format .model from here: https://github.com/ACEsuit/mace-mp/releases/tag/mace_mp_0.

Are these two the same file?

EDIT: adding @cortner, since I work with him.

EDIT2: Also, I don't see a ML-MACE package available on LAMMPS, is it still not publicly released?

[wcwitt]

The LAMMPS model is not created automatically but we provide a script for doing so. Explained here: https://mace-docs.readthedocs.io/en/latest/guide/lammps.html#preparing-your-model .

…

On Sun, 28 Jan 2024 at 16:50, Hariharan (Hari) Umashankar < ***@***.***> wrote: Hi folks, Very exciting to see the foundation model for multi-element systems. :) I was wondering if there is a model that is readily available to load in LAMMPS and perform structural minimization? I see that one needs a .pt file to load into LAMMPS from the tutorial here: https://mace-docs.readthedocs.io/en/latest/guide/lammps.html#id2 But the publicly available MACE model is of the format .model from here: https://github.com/ACEsuit/mace-mp/releases/tag/mace_mp_0. Are these two the same file? — Reply to this email directly, view it on GitHub <#2>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACXHHTVGMFYVZJ6W262BISDYQX7MRAVCNFSM6AAAAABCN7JBKWVHI2DSMVQWIX3LMV43ASLTON2WKOZSGEYDIMBSGEYTCMA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[hari-ushankar]

Yes sorry, overlooked at that part.

Actually, I just used ASE and mace.calculators.mace_mp to run my structural relaxations for my system of interest.

[wcwitt]

Great! Thanks for the interest