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Add MatterSim, Allegro and OCP models (`fairchem-core`) to `ase_calculators`

Open janosh opened this issue 1 year ago • 2 comments

MatterSim does very well on the new thermal conductivity modeling task ($\kappa_{\rm{SRME}} = 0.554$, see https://github.com/MPA2suite/k_SRME/pull/12, thanks @AntObi), almost as good as the current SOTA GRACE ($\kappa_{\rm{SRME}} = 0.525$, see https://matbench-discovery.materialsproject.org).

the small (1M) model interestingly does better than the large (5M) one, maybe a good sign that $\kappa_\rm{SRME}$ could prove more robust to overfitting

Screenshot 2024-12-07 at 14 28 05

either way, MatterSim seems like a useful addition to the set of supported ASE calculators in atomate2, hence this PR.

adding Allegro and OCPCalculator as well since I've been using them with my local fork for a while

janosh avatar Dec 07 '24 19:12 janosh

Sorry, I think it would be convenient to have these additional potentials among the easily accessible options. (maybe also including the latest UMA from Meta would be good). Is there any plan to merge this?

gpetretto avatar May 27 '25 13:05 gpetretto

@gpetretto we can do this if someone can make sure all these potentials can be installed and tested (i.e. think of a good way to wrap those) or come up with an alternative suggestion of how to make sure the implementations keep working

JaGeo avatar May 27 '25 14:05 JaGeo