mir-group/allegro

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

Python482 stars74 forksMIT

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

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mir-group/allegro has 482 GitHub stars.

It currently ranks #25428 daily, #26012 weekly, #28122 monthly by momentum on Trending Repos; its best-ever rank is #5857.

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