molecular-simulation topic
mcmd
Monte Carlo and Molecular Dynamics Simulation Package
iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
aimnet
Atoms In Molecules Neural Network Potential
foyer
A package for atom-typing as well as applying and disseminating forcefields
LifeBrush
A toolkit for painting agent-based mesoscale molecular simulations and illustrations.
NRI-MD
Neural relational inference for molecular dynamics simulations
pnerf
atomify
Real time molecular dynamics in the browser using LAMMPS
Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
sire
Sire Molecular Simulations Framework