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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

python library for atomistic machine learning

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

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

KIM-based Learning-Integrated Fitting Framework (KLIFF).

FLAME: a library for atomistic modeling environments

Potentiallearning.jl ⭐ 17

An open source Julia library for active learning of interatomic potentials in atomistic simulations of materials. It incorporates elements of bayesian inference, machine learning, differentiable programming, software composability, and high-performance computing.

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