Force Fields Python Packages

nequip

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

371K 903 207

nequip-allegro

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

350K 477 72

chgnet

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

45K 380 98

moltemplate

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

6K 312 106

graph-pes

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

3K 122 14

kliff

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

3K 40 22

apax

A flexible and performant framework for training machine learning potentials.

973 36 7

pystokes

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

837 51 18

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

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