interatomic-potentials topic

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

mir-group

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

mir-group

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 progr...

cesmix-mit

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

JuDFTteam

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

uf3

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

ICAMS

python library for atomistic machine learning

lanl

FLAME: a library for atomistic modeling environments

flame-code

[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

atomicarchitects

[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

atomicarchitects