Public development project of the LAMMPS MD software package

OpenMM is a toolkit for molecular simulation using high performance GPU code.

A deep learning package for many-body potential energy representation and molecular dynamics

MDAnalysis is a Python library to analyze molecular dynamics simulations.

A curated list of Python packages related to chemistry

Folding@home COVID-19 efforts

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

SchNetPack - Deep Neural Networks for Atomistic Systems

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

An open library for the analysis of molecular dynamics trajectories

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Graphics Processing Units Molecular Dynamics

Molecular simulation in Julia

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Interaction Fingerprints for protein-ligand complexes and more

pyiron - an integrated development environment (IDE) for computational materials science.

Development version of plumed 2

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

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Training neural network potentials