PyPI Stats
  • Insights
  • PyPI
  • GitHub
  • Search
  • Compare
  • Advisories
  • Ecosystem
  • About
Home

Search Packages

Find Python packages by name, description, GitHub topic, or filter by metrics
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
CederGroupHub
chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

45K 380 98
jewettaij
moltemplate

A general cross-platform text-based molecule builder for LAMMPS

6K 312 106
jla-gardner
graph-pes

train and use graph-based ML models of potential energy surfaces

3K 122 14
openkim
kliff

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

3K 40 22
apax-hub
apax

A flexible and performant framework for training machine learning potentials.

973 36 7
rajeshrinet
pystokes

PyStokes: phoresis and Stokesian hydrodynamics in Python. github.com/rajeshrinet/pystokes

837 51 18
openforcefield
openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

291 392 103
openforcefield
acellera-openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

241 392 103
ericchansen
q2mm

Quantum-guided molecular mechanics force field optimization

154 26 29
openforcefield
neoralab-openff-toolkit

OpenFF toolkit distribution maintained by Neoralab

132 392 103
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
    • Data from PyPI, GitHub, ClickHouse, and BigQuery