psi4 / psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

JuDFTteam / best-of-atomistic-machine-learning

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

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.

mir-group / nequip

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

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry

aligfellow / xyzrender

Publication-quality molecular graphics.

JuliaMolSim / DFTK.jl

Density-functional toolkit

JulesOpp / Crystal-Builder

A complete software environment for modeling and simulating materials, tailored for a MOF chemist

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.

3dmol / 3Dmol.js

WebGL accelerated JavaScript molecular graphics library