Open-source chemistry software

28 open-source libraries, tools and applications tagged chemistry, ranked by how closely chemistry is their primary purpose, then by adoption and maintenance health. Each entry links to a page with sources, use cases and when to choose or avoid it.

28 products, primary matches first, then adoption-weighted; health v2 shown.

Product	Health v2	Stars	Maturity
Qiskit Qiskit is an open-source SDK for programming quantum computers at the level of quantum circuits, operators, and primitives (Sampler and Est…	100	7908	stable
DeepChem DeepChem is a Python library that democratizes deep learning for drug discovery, quantum chemistry, materials science, and biology. It prov…	63	7050	active
RDKit RDKit is an open-source cheminformatics toolkit written in C++ with Python, Java, C#, and JavaScript wrappers. It provides core data struct…	95	3597	stable
lammps/lammps LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source classical molecular dynamics simulation code focused o…	95	3104	stable
chemprop/chemprop Chemprop is a Python package implementing message passing neural networks (MPNNs) for predicting molecular and reaction properties. It prov…	88	2480	active
facebookresearch/fairchem FAIR Chemistry's centralized Python library of machine learning models, datasets, and applications for materials science and quantum chemis…	98	2289	active
DeePMD-kit DeePMD-kit is a deep learning package for building many-body potential energy representations and running molecular dynamics simulations. I…	92	2055	stable
OpenMM OpenMM is a high-performance toolkit and library for molecular dynamics simulation, with optimized GPU-accelerated kernels. It can be used …	94	2000	stable
materialsproject/pymatgen Pymatgen (Python Materials Genomics) is a robust open-source Python library for materials analysis, defining core classes for crystal struc…	99	1997	stable
microsoft/mattergen MatterGen is Microsoft's official implementation of a generative diffusion model for designing inorganic crystalline materials across the p…	65	1830	active
duerrsimon/bioicons Bioicons is a free, open-source library of SVG vector icons for scientific illustrations in biology and chemistry, browsable through a web …	67	1762	active
schrodinger/pymol-open-source The open-source foundation of PyMOL, a molecular visualization system for rendering and analyzing 3D structures of proteins, nucleic acids,…	71	1748	active
quantumlib/OpenFermion OpenFermion is an open-source Python library for compiling and analyzing quantum algorithms that simulate fermionic systems, including quan…	86	1741	active
pyscf/pyscf PySCF is a Python-based framework for quantum chemistry simulations, providing electronic structure methods such as Hartree-Fock, density f…	91	1699	stable
MDAnalysis/mdanalysis MDAnalysis is an open-source Python library for analyzing molecular dynamics simulations of many-body systems at the molecular scale. It re…	69	1650	stable
jax-md/jax-md JAX MD is a Python library for molecular dynamics simulations built on JAX, making them hardware accelerated on CPU, GPU, and TPU and end-t…	80	1465	active
openbabel/openbabel Open Babel is an open-source chemical toolbox that reads, writes, converts, searches, and analyzes chemical data across more than 100 molec…	88	1384	stable
MACE MACE is a Python library implementing fast and accurate machine learning interatomic potentials using higher-order equivariant message pass…	86	1373	active
e3nn/e3nn e3nn is a Python/PyTorch library for building E(3)-equivariant neural networks that respect 3D rotation, translation, and mirror symmetries…	64	1288	active
psi4/psi4 Psi4 is an open-source quantum chemistry package for electronic structure calculations, with computationally demanding code in C++ and a fl…	94	1229	active
cp2k/cp2k CP2K is an open-source quantum chemistry and solid state physics package for atomistic simulations of molecular, liquid, periodic, and biol…	83	1217	stable
ccsb-scripps/AutoDock-Vina AutoDock Vina is an open-source molecular docking engine used for predicting how small molecules bind to protein targets. It supports fast …	70	1081	active
Mol* Viewer Mol* (mol-star) is a TypeScript library and technology stack for 3D visualization and analysis of large macromolecular structure data such …	93	1014	stable
microsoft/Graphormer Graphormer is a deep learning library from Microsoft providing a graph transformer backbone for molecular modeling tasks. It ships pre-trai…	58	2473	maintenance
OpnTec/open-spectrometer-hardware An open-source visible-light spectrometer project providing hardware schematics, bill of materials, and Python scripts for a DIY instrument…	32	1459	maintenance
AidLux (AidLearning) AidLux (originally AidLearning) is an AIoT development platform that runs a native Ubuntu Linux environment with GUI, deep learning tooling…	63	5812	active
PennyLaneAI/pennylane PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. It lets users build an…	88	3476	stable
deepmodeling/Uni-Mol Uni-Mol is a collection of 3D molecular representation learning frameworks and pretrained models for tasks like molecule property predictio…	30	1167	active