domain: chemistry

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…	98	7748	stable
deepchem/deepchem DeepChem is a Python library that democratizes deep learning for drug discovery, quantum chemistry, materials science, and biology. It prov…	67	6961	active
rdkit/rdkit RDKit is an open-source cheminformatics toolkit written in C++ with Python, Java, C#, and JavaScript wrappers. It provides core data struct…	98	3565	stable
lammps/lammps LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source classical molecular dynamics simulation code focused o…	94	3029	stable
chemprop/chemprop Chemprop is a Python package implementing message passing neural networks (MPNNs) for predicting molecular and reaction properties. It prov…	94	2438	active
facebookresearch/fairchem FAIR Chemistry's centralized Python library of machine learning models, datasets, and applications for materials science and quantum chemis…	99	2231	active
deepmodeling/deepmd-kit DeePMD-kit is a deep learning package for building many-body potential energy representations and running molecular dynamics simulations. I…	95	2021	stable
openmm/openmm OpenMM is a high-performance toolkit and library for molecular dynamics simulation, with optimized GPU-accelerated kernels. It can be used …	95	1960	stable
materialsproject/pymatgen Pymatgen (Python Materials Genomics) is a robust open-source Python library for materials analysis, defining core classes for crystal struc…	93	1944	stable
microsoft/mattergen MatterGen is Microsoft's official implementation of a generative diffusion model for designing inorganic crystalline materials across the p…	67	1801	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,…	75	1733	active
quantumlib/OpenFermion OpenFermion is an open-source Python library for compiling and analyzing quantum algorithms that simulate fermionic systems, including quan…	89	1731	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	1728	active
pyscf/pyscf PySCF is a Python-based framework for quantum chemistry simulations, providing electronic structure methods such as Hartree-Fock, density f…	93	1658	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…	74	1637	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…	86	1458	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…	92	1376	stable
ACEsuit/mace MACE is a Python library implementing fast and accurate machine learning interatomic potentials using higher-order equivariant message pass…	89	1324	active
e3nn/e3nn e3nn is a Python/PyTorch library for building E(3)-equivariant neural networks that respect 3D rotation, translation, and mirror symmetries…	70	1280	active
psi4/psi4 Psi4 is an open-source quantum chemistry package for electronic structure calculations, with computationally demanding code in C++ and a fl…	96	1215	active
cp2k/cp2k CP2K is an open-source quantum chemistry and solid state physics package for atomistic simulations of molecular, liquid, periodic, and biol…	89	1198	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 …	73	1062	active
microsoft/Graphormer Graphormer is a deep learning library from Microsoft providing a graph transformer backbone for molecular modeling tasks. It ships pre-trai…	62	2474	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	1456	maintenance
K-Dense-AI/scientific-agent-skills A library of 163 validated Agent Skills plus integrations with 100+ scientific databases that turn AI coding agents into scientific researc…	79	34724	active
aidlearning/AidLearning-FrameWork AidLux (originally AidLearning) is an AIoT development platform that runs a native Ubuntu Linux environment with GUI, deep learning tooling…	70	5797	active
PennyLaneAI/pennylane PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. It lets users build an…	92	3441	stable
deepmodeling/Uni-Mol Uni-Mol is a collection of 3D molecular representation learning frameworks and pretrained models for tasks like molecule property predictio…	34	1155	active