How to use equiformerv2 for inference

[Juban0102]

Hi @yilunliao.

I have a fine-tuned EquiformerV2 checkpoint trained for the IS2RE task. What is the recommended workflow for using this checkpoint to run inference on ASE-generated surrogate surfaces? Specifically, can this checkpoint be loaded and used directly within the fairchem repository for inference?

[yilunliao]

Hi @Juban0102

1. What is the recommended workflow for using this checkpoint to run inference on ASE-generated surrogate surfaces?

I would recommend removing ASE wrapper if your use case does not depend on other third-party codebase as the ASE wrapper has quite scattered/inconsistent implementation across different models (see 2. for example).

2. Can this checkpoint be loaded and used directly within the fairchem repository for inference?

I think no for the latest version but it should be compatible with the previous version here.
That is part of the reason I said the ASE-related codebase is somewhat inconsistent.
But I think you can make some minium modifications to the codebase above so that you can use your trained model within the ASE framework.

Let me know if you have any other question.

[yilunliao]

Besides, here is the ASE calculator in the previous version of fairchem.

It should take minimum effort to adapt to your need.