deepmodeling / deepmd-kit

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

MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

BradyAJohnston / MolecularNodes

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

mir-group / nequip

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

atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

mdtraj / mdtraj

An open library for the analysis of molecular dynamics trajectories

chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more

K-Dense-AI / drug-discovery-agent-skills

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.