Repositories list

• denspart

  Public
  Atoms-in-molecules density partitioning schemes based on stockholder recipe

  Python

  •

  GNU General Public License v3.0

  •1212 forks•2929 stars•66 issues•77 pull requests•Updated Aug 10, 2026Aug 10, 2026

• ffprime

  Public
  Physics-based parameterization of force fields

  quantum-chemistryelectrostaticsnoncovalent-interactions+ 2

  quantum-chemistryelectrostaticsnoncovalent-interactionsmolecular-mechnaicsatoms-in-molecule

  Python

  •

  GNU General Public License v3.0

  •1212 forks•1111 stars•33 issues•22 pull requests•Updated Aug 7, 2026Aug 7, 2026

• PyCI

  Public
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

  C++

  •

  GNU General Public License v3.0

  •1515 forks•3333 stars•1717 issues•1414 pull requests•Updated Aug 6, 2026Aug 6, 2026

• grid

  Public
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

  pythonintegrationinterpolation+ 11

  pythonintegrationinterpolationcomputational-chemistryquantum-chemistrypartial-differential-equationsquadratureclenshaw-curtisnumerical-integrationcoordinate-transformation+ 4

  Python

  •

  GNU Lesser General Public License v3.0

  •3737 forks•9999 stars•2121 issues•1313 pull requests•Updated Aug 4, 2026Aug 4, 2026

• chemtools

  Public
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

  conceptual-dftpopulation-analysisatoms-in-molecules+ 3

  conceptual-dftpopulation-analysisatoms-in-moleculesmolecular-orbital-theorydensity-matriceskinetic-energy-density

  Python

  •

  GNU General Public License v3.0

  •2424 forks•5959 stars•44 issues•77 pull requests•Updated Jul 5, 2026Jul 5, 2026

• Selector

  Public
  Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.

  variable-selectionchemical-diversitycompound-selection+ 4

  variable-selectionchemical-diversitycompound-selectionmaximum-diversity-moleculemaximum-dissimilarity-searchcompound-acquisitionchemical-library-design

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •2727 forks•4141 stars•1111 issues•22 pull requests•Updated Jun 29, 2026Jun 29, 2026

• .github

  Public
  Guidelines for various activities and initiative with QC-Devs

  Creative Commons Attribution Share Alike 4.0 International

  •00 forks•99 stars•22 issues•22 pull requests•Updated Jun 29, 2026Jun 29, 2026

• gbasis

  Public
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

  Jupyter Notebook

  •

  GNU Lesser General Public License v3.0

  •4545 forks•9191 stars•1919 issues•2323 pull requests•Updated Jun 25, 2026Jun 25, 2026

• procrustes

  Public
  Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

  optimizationgpaprocrustes+ 13

  optimizationgpaprocrustesoptimization-algorithmsquadratic-assignment-problemmatrix-transformationsgeneralized-procrustes-analysisprocrustes-analysisorthogonal-procrustes-problemsymmetric-procrustes-problem+ 6

  Python

  •

  GNU General Public License v3.0

  •2626 forks•136136 stars•1515 issues•66 pull requests•Updated May 5, 2026May 5, 2026

• ModelHamiltonian

  Public
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

  quantum-chemistryising-modelheisenberg-model+ 11

  quantum-chemistryising-modelheisenberg-modelhubbard-modelhuckel-methodmodel-hamiltonianspariser-parr-pople-modelelectronegativity-equalizationfcidumprichardson-gaudin-model+ 4

  Python

  •

  GNU Lesser General Public License v3.0

  •3131 forks•6060 stars•44 issues•11 pull request•Updated Apr 27, 2026Apr 27, 2026

• matrix-permanent

  Public
  Evaluates the permanent of a (possibly rectangular) matrix

  C++

  •

  GNU General Public License v3.0

  •44 forks•77 stars•33 issues•00 pull requests•Updated Apr 24, 2026Apr 24, 2026

• tinydft

  Public
  A minimalistic atomic Density Functional Theory (DFT) code

  Python

  •

  GNU General Public License v3.0

  •2929 forks•149149 stars•00 issues•00 pull requests•Updated Apr 15, 2026Apr 15, 2026

• NICE.jl

  Public
  Julia

  •

  MIT License

  •44 forks•22 stars•66 issues•22 pull requests•Updated Mar 27, 2026Mar 27, 2026

• iodata

  Public
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.

  json-schemamolecular-dynamicscomputational-biology+ 17

  json-schemamolecular-dynamicscomputational-biologycomputational-chemistrymolecular-simulationcomputational-physicsmolecular-dynamics-simulationfile-converterquantum-chemistryfile-conversion+ 10

  Python

  •

  GNU Lesser General Public License v3.0

  •5555 forks•170170 stars•3333 issues•33 pull requests•Updated Feb 7, 2026Feb 7, 2026

• research-data

  Public
  Open research data to support publications

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Feb 7, 2026Feb 7, 2026

• cuGBasis

  Public
  High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

  pythongpuquantum+ 8

  pythongpuquantumcudacomputational-chemistryquantum-chemistryelectron-densityconceptual-dftatoms-in-moleculesqtaim+ 1

  Cuda

  •

  GNU Lesser General Public License v3.0

  •44 forks•1919 stars•55 issues•00 pull requests•Updated Jan 14, 2026Jan 14, 2026

• AtomDB

  Public
  An Extended Periodic Table of Neutral and Charged Atomic Species

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •2323 forks•4747 stars•2323 issues•77 pull requests•Updated Oct 16, 2025Oct 16, 2025

• B3DB

  Public
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •3535 forks•8282 stars•33 issues•00 pull requests•Updated Sep 10, 2025Sep 10, 2025

• B3clf

  Public
  Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

  bioinformaticsclassificationdrug-design+ 6

  bioinformaticsclassificationdrug-designpermeabilityimbalanced-learningmolecular-modelingimbalanced-classificationblood-brain-barriercns-drug

  Python

  •

  GNU General Public License v3.0

  •44 forks•1313 stars•00 issues•00 pull requests•Updated Aug 12, 2025Aug 12, 2025

• moha

  Public
  Model Hamiltonian Web Site Squatter

  Creative Commons Zero v1.0 Universal

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jul 25, 2025Jul 25, 2025

• BFit

  Public
  Fit a convex sum of positive basis functions to any probability distribution

  Python

  •

  GNU General Public License v3.0

  •44 forks•1010 stars•22 issues•33 pull requests•Updated Jun 26, 2025Jun 26, 2025

• AtomDBdata

  Public
  Data for AtomDB

  Shell

  •

  GNU General Public License v3.0

  •22 forks•33 stars•22 issues•00 pull requests•Updated May 27, 2025May 27, 2025

• horton

  Public
  HORTON: Helpful Open-source Research TOol for N-fermion systems

  Python

  •

  GNU General Public License v3.0

  •4141 forks•109109 stars•3333 issues•55 pull requests•Updated Feb 11, 2025Feb 11, 2025

• horton3

  Public
  HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich…

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •44 forks•99 stars•22 issues•11 pull request•Updated Oct 29, 2024Oct 29, 2024

• resummation

  Public
  Python

  •

  MIT License

  •00 forks•22 stars•11 issue•00 pull requests•Updated Sep 11, 2024Sep 11, 2024

• gopt

  Public
  Python library for optimizing molecular structures and determining chemical reaction pathways.

  quantum-chemistrychemical-reactionsgeometry-optimization+ 1

  quantum-chemistrychemical-reactionsgeometry-optimizationreaction-path

  Python

  •

  GNU Lesser General Public License v3.0

  •33 forks•2323 stars•33 issues•00 pull requests•Updated May 3, 2024May 3, 2024

• cgbasis

  Public archive
  C++ library for Gaussian basis function evaluation & integrals

  C++

  •

  GNU Lesser General Public License v3.0

  •44 forks•88 stars•1818 issues•00 pull requests•Updated Feb 6, 2024Feb 6, 2024

• cgrid

  Public
  C++ version of horton (2.x) grid functionality

  C++

  •

  GNU General Public License v3.0

  •11 fork•44 stars•33 issues•00 pull requests•Updated Feb 1, 2024Feb 1, 2024

• roberto

  Public
  Collection of configurable development workflows

  pythoncppcontinuous-integration+ 2

  pythoncppcontinuous-integrationquality-assuranceworkflow-automation

  Python

  •

  GNU General Public License v3.0

  •22 forks•55 stars•22 issues•00 pull requests•Updated May 8, 2023May 8, 2023

• fanpy

  Public
  Projectively-optimized geminal and "fancyCI" wavefunctions

  Python

  •

  Other

  •33 forks•2121 stars•1616 issues•33 pull requests•Updated Aug 18, 2022Aug 18, 2022