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mir-group / allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
https://www.nature.com/articles/s41467-023-36329-y
MIT License
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Training on QM9 #41

Closed zhenzey closed 1 year ago

zhenzey commented 1 year ago

Thanks for posting the nice code! I noticed there is an experiment of the model on QM9 dataset in the paper but not included in the code. I was wondering whether there are any changes needed for the code to be adapted to training on molecules or crystals with different number of atoms.

Linux-cpp-lisp commented 1 year ago

See https://github.com/mir-group/nequip/discussions/305#discussioncomment-5056437 and links within.