force-fields topic
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
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
moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
tinker
Tinker: Software Tools for Molecular Design
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
pystokes
PyStokes: phoresis and Stokesian hydrodynamics in Python
tinker9
Tinker9: Next Generation of Tinker with GPU Support
q2mm
Quantum to Molecular Mechanics (Q2MM)
atomistic-software
Tracking citations of atomistic simulation engines
uf3
UF3: a python library for generating ultra-fast interatomic potentials