Interatomic Potentials Python Packages

nequix

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

nequip

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

nequip-allegro

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

calphy

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

pypolymlp

Generator of polynomial machine learning potentials

ml-peg

ML Performance and Extrapolation Guide

apax

A flexible and performant framework for training machine learning potentials.

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

kliff

KLIFF: KIM-based Learning-Integrated Fitting Framework

pantea

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

uf3

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

muse-xtal

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

nequip-eqx

JAX implementation of the NequIP neural network interatomic potential

jaxip

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