Chemistry GitHub Repositories (2026) · Open Source Tools

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Wolfram Language / Mathematica reimplementation in Rust (Wolfram oxidized)

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Universal cheminformatics toolkit, utilities and database search tools

Free, open-source chemical drawing for Mac, Windows and Linux. Opens and saves ChemDraw files (CDXML, CDX). Works offline.

Agentic framework for computational chemistry and materials science workflows

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

The Chemistry Development Kit

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

Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.

Official data repository for the Open Reaction Database

Cloud agnostic genomics analysis, scientific computation and storage platform

extract and tweak data from electrochemical tests of cells

XRF Analysis Software

chemical graph theory library for JavaScript

Protein and molecule viewer, editor, simulator