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Search results for molecular dynamics interatomic potentials

interatomic-potentials x

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5 search results found

NequIP is a code for building E(3)-equivariant interatomic potentials

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

UF3: a python library for generating ultra-fast interatomic potentials

A Python library and command line interface for automated free energy calculations

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