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mir-group
nequip

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

371K 903 207
mir-group
nequip-allegro

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

350K 477 72
atomicarchitects
nequix

[ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget

85K 75 14
sekocha
pypolymlp

Generator of polynomial machine learning potentials

5K 20 7
openkim
kliff

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

3K 40 22
ICAMS
calphy

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

3K 89 28
apax-hub
apax

A flexible and performant framework for training machine learning potentials.

973 36 7
chiang-yuan
muse-xtal

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

768 10 0
hghcomphys
pantea

A Python package for developing machine learning interatomic potentials, based on JAX.

592 6 2
atomind-ai
mlip-arena

🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

465 99 9
uf3
uf3

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

103 71 28
teddykoker
nequip-eqx

JAX implementation of the NequIP neural network interatomic potential

56 17 1
hghcomphys
jaxip

JAX-based Interatomic Potential

24 6 2
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