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atomicarchitects / equiformer

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
https://arxiv.org/abs/2206.11990
MIT License
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Support for md simulation over trained ml potential #6

Open utkarshp1161 opened 1 year ago

utkarshp1161 commented 1 year ago

Is there support for running MD simulation using the trained equiformer model by packages such as ASE? for example nequip has it here: https://github.com/mir-group/nequip/tree/main/nequip/ase

yilunliao commented 1 year ago

Hi @utkarshp1161 .

Sorry for the late reply. This codebase does not support running MD simulations. You would need to re-write part of the code you pasted so that you can use Equiformer to run MD simulations. However, I do not have any experience and can be little helpful.

Thanks.