PyRank
  • Insights
  • PyPI
  • GitHub
  • Search
  • Compare
  • Advisories
  • Ecosystem
  • About

Interatomic Potentials Python Packages

Python packages with the GitHub topic interatomic-potentials. Sorted by relevance, with stars and monthly downloads.
atomicarchitects
nequix

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

590K 75 14
mir-group
nequip

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

317K 910 210
mir-group
nequip-allegro

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

299K 481 74
openkim
kliff

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

5K 40 22
sekocha
pypolymlp

This is the pypolymlp module.

4K 20 7
ICAMS
calphy

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

3K 91 29
ddmms
ml-peg

ML Performance and Extrapolation Guide

1K 38 44
apax-hub
apax

A flexible and performant framework for training machine learning potentials.

1K 36 7
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

370 100 9
hghcomphys
pantea

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

308 6 2
chiang-yuan
muse-xtal

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

256 10 0
uf3
uf3

Ultra-Fast Force Fields for molecular dynamics

106 71 28
teddykoker
nequip-eqx

JAX implementation of the NequIP neural network interatomic potential

90 17 1
hghcomphys
jaxip

JAX-based Interatomic Potential

1 6 2
    • Data from PyPI, GitHub, ClickHouse, and BigQuery