Add a BatchRelaxer to speed up geometry optimisation of many small structures#854
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zhubonan wants to merge 9 commits intoACEsuit:mainfrom
Draft
Add a BatchRelaxer to speed up geometry optimisation of many small structures#854zhubonan wants to merge 9 commits intoACEsuit:mainfrom
zhubonan wants to merge 9 commits intoACEsuit:mainfrom
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Hey looks great, ping me when you think it is ready to merge. |
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Add a batch relaxer which combines multiple atoms as a single batch to the underlying model. This can give speed-ups when lots of smaller structures needs to be relaxed using GPU (typical while using the foundation models for high-throughput studies).
The current code is working, but a few useful functionalities can still be added:
EnergyDipoleMACE?computemethod.