Canot use this model in ASE

[Asif-Iqbal-Bhatti]

Hello,

Thank you for open-sourcing the code. May I ask where the examples are so I can use this code in ASE and LAMMPS?

Regards,
Asif

[yilunliao]

Hi @Asif-Iqbal-Bhatti

Thanks for the question. Please see my comments below:

1. The codebase supports ASE (same as the FAIR Chem codebase), and here is the minimum example. The checkpoint path should be .../checkpoint.pt, and you can find trained checkpoints here.
2. The evaluation on Matbench Discovery as here provides some concrete usage of ASE calculators. To run the evaluation of thermal conductivity task, you might need to double check how data is downloaded in Matbench.

Let me know if you have any other question.

[amannsonii3]

Thank you @yilunliao

Following up on this discussion, I wanted to confirm if this HG path is the path for the EquiformerV3+DeNS-OAM model?

i.e., the one which is currently ranked highest at the Matbench Discovery.

[yilunliao]

@amannsonii3

Yes, that is the EquiformerV3+DeNS-OAM model.