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atomicarchitects / equiformer_v2

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
https://arxiv.org/abs/2306.12059
MIT License
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How to use the v2 to train IS2RE datasets? #7

Open mumu-1010 opened 1 year ago

mumu-1010 commented 1 year ago

As the title states，How to use the v2 to train IS2RE datasets? I think I need some tutorials.

yilunliao commented 8 months ago

Hi @mumu-1010

The current codebase supports only S2EF. To use IS2RE, you can use the same energy prediction head for relaxed energy and remove the force prediction head. You can also use the force prediction head for IS2RS as we did in Equiformer paper.

You can check the codebase of Equiformer for both use cases: https://github.com/atomicarchitects/equiformer