Recommended Process for Structure Optimization

[HARossignol]

Hi,

Thanks for making the UMA models publicly available, they are really great.

I was wondering if you had any recommendations for performing many structure optimizations. In the documentation it is indicated that we do not recommend using the calculator interface but using the predictor directly. Would you suggest using a different tool to ase to perform the optimizations? I was also wondering if any form of batching was implemented for structure optimizations? This is in the context of performing multiple (several thousand) structure optimizations for systems with a up to a few hundred atoms. I would be interested in doing this as efficiently as possible.

Thanks in advance.

[lbluque]

Hi @HARossignol 👋

The sentence you quoted from the documentation can be misleading. We currently support simple batch inference, that is only running a model forward pass to get single point energy, force and stress predictions.

The structure optimizations that we ran to evaluate the UMA models were indeed done using the FAIRChemCalculator and ASE optimizers. See for example the code in this directory. Though if you are running structural optimizations for many moderately sized structures, doing it without batching may not be be most efficient use of GPU compute.

We don't directly support batch optimizations anymore, for that I can point you to torch-sim. They have a working PR to support fairchemV2 models that you can try.

Hope this helps!

[HARossignol]

Hi @lbluque,

Thanks for your help, that helps a lot, I will take a look at that PR and try it out.