https://github.com/mir-group/nequip

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

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

Last synced: 12 Jan 2026

https://github.com/mir-group/allegro

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

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

Last synced: 21 Jul 2025

https://github.com/atomicarchitects/equiformer_v2

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 17 Jan 2026

https://github.com/atomicarchitects/equiformer

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

ai-for-science catalyst-design computational-chemistry deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 17 Jan 2026

https://github.com/lanl/hippynn

python library for atomistic machine learning

atomistic-machine-learning atomistic-models graph-neural-networks interatomic-potentials library machine-learning

Last synced: 04 Apr 2025

https://github.com/uf3/uf3

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

force-fields interatomic-potentials machine-learning materials-science molecular-dynamics

Last synced: 04 May 2025

https://github.com/atomind-ai/mlip-arena

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

benchmark-framework interatomic-potentials machine-learning materials molecules quantum-chemistry

Last synced: 08 Mar 2025

https://github.com/openkim/kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

force-fields interatomic-potentials kim machine-learning materials-modelling molecular-dynamics

Last synced: 12 Dec 2025

https://github.com/apax-hub/apax

A flexible and performant framework for training machine learning potentials.

computational-chemistry force-fields interatomic-potentials jax machine-learning materials-science molecular-dynamics quantum-chemistry

Last synced: 04 May 2025

https://github.com/sekocha/lammps-polymlp-package

A user package of LAMMPS software enabling simulations using linearized machine learning potentials

computational-physics interatomic-potentials materials-informatics materials-science

Last synced: 16 Jan 2026

https://github.com/chiang-yuan/muse

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics

Last synced: 12 Sep 2025

https://github.com/seixasgroup/carcara

artificial-intelligence chemistry force-fields graph-neural-networks interatomic-potentials machine-learning materials-science neural-networks physics python

Last synced: 14 Jan 2026