Repositories list

• reference_handler

  Public
  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •11 fork in MolSSI/reference_handler•11 star in MolSSI/reference_handler•11 issue in MolSSI/reference_handler•00 pull requests in MolSSI/reference_handler•Updated Oct 24, 2026Oct 24, 2026

• QCFractal

  Public
  A distributed compute and database platform for quantum chemistry.

  pythondistributed-computingcomputational-chemistry+ 2

  pythondistributed-computingcomputational-chemistryquantum-chemistrydatabase-platform

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •5656 forks in MolSSI/QCFractal•169169 stars in MolSSI/QCFractal•4040 issues in MolSSI/QCFractal•33 pull requests in MolSSI/QCFractal•Updated Oct 23, 2026Oct 23, 2026

• QCElemental

  Public
  Periodic table, physical constants, and molecule parsing for quantum chemistry.

  pythonnistchemistry+ 6

  pythonnistchemistrystandardscomputational-chemistryquantum-chemistryperiodic-tablecodataphysical-constant

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •7979 forks in MolSSI/QCElemental•203203 stars in MolSSI/QCElemental•3939 issues in MolSSI/QCElemental•2121 pull requests in MolSSI/QCElemental•Updated Oct 21, 2026Oct 21, 2026

• QCEngine

  Public
  Quantum chemistry program executor and IO standardizer (QCSchema).

  chemistrystandardspython3+ 2

  chemistrystandardspython3computational-chemistryquantum-chemistry

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •9393 forks in MolSSI/QCEngine•211211 stars in MolSSI/QCEngine•4646 issues in MolSSI/QCEngine•2828 pull requests in MolSSI/QCEngine•Updated Oct 16, 2026Oct 16, 2026

• heddlemd

  Public
  Rust

  •

  BSD 3-Clause "New" or "Revised" License

  •11 fork in MolSSI/heddlemd•33 stars in MolSSI/heddlemd•00 issues in MolSSI/heddlemd•00 pull requests in MolSSI/heddlemd•Updated Oct 15, 2026Oct 15, 2026

• riprap

  Public
  Shell

  •

  MIT License

  •00 forks in MolSSI/riprap•88 stars in MolSSI/riprap•11 issue in MolSSI/riprap•00 pull requests in MolSSI/riprap•Updated Oct 15, 2026Oct 15, 2026

• QCSchema

  Public
  A Schema for Quantum Chemistry

  schemaquantum-chemistry

  schemaquantum-chemistry

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •4141 forks in MolSSI/QCSchema•106106 stars in MolSSI/QCSchema•2626 issues in MolSSI/QCSchema•1313 pull requests in MolSSI/QCSchema•Updated Sep 16, 2026Sep 16, 2026

• QCManyBody

  Public
  Intermolecular many-body expansion with QCArchive integration

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •33 forks in MolSSI/QCManyBody•99 stars in MolSSI/QCManyBody•22 issues in MolSSI/QCManyBody•00 pull requests in MolSSI/QCManyBody•Updated Sep 2, 2026Sep 2, 2026

• molssi-branding-guidelines

  Public
  General guidelines for using MolSSI logo, colors, and fonts.

  TeX

  •

  BSD 3-Clause "New" or "Revised" License

  •33 forks in MolSSI/molssi-branding-guidelines•66 stars in MolSSI/molssi-branding-guidelines•00 issues in MolSSI/molssi-branding-guidelines•00 pull requests in MolSSI/molssi-branding-guidelines•Updated Jul 16, 2026Jul 16, 2026

• QCArchiveDemos

  Public
  Demo notebooks for QCArchive

  Jupyter Notebook

  •

  BSD 3-Clause "New" or "Revised" License

  •11 fork in MolSSI/QCArchiveDemos•33 stars in MolSSI/QCArchiveDemos•00 issues in MolSSI/QCArchiveDemos•00 pull requests in MolSSI/QCArchiveDemos•Updated Jun 10, 2026Jun 10, 2026

• cookiecutter-cms

  Public
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages

  cookiecutterpytestcomputational-chemistry+ 5

  cookiecutterpytestcomputational-chemistrypython-packagesconda-environmentconda-forgegithub-actionsmolecular-sciences

  Python

  •

  MIT License

  •9393 forks in MolSSI/cookiecutter-cms•465465 stars in MolSSI/cookiecutter-cms•2020 issues in MolSSI/cookiecutter-cms•1010 pull requests in MolSSI/cookiecutter-cms•Updated Dec 15, 2025Dec 15, 2025

• QCArchive-DowApp

  Public
  Python

  •00 forks in MolSSI/QCArchive-DowApp•00 stars in MolSSI/QCArchive-DowApp•00 issues in MolSSI/QCArchive-DowApp•00 pull requests in MolSSI/QCArchive-DowApp•Updated Jun 3, 2025Jun 3, 2025

• QCArchiveWebsite

  Public
  The QCArchive landing page.

  HTML

  •

  BSD 3-Clause "New" or "Revised" License

  •88 forks in MolSSI/QCArchiveWebsite•66 stars in MolSSI/QCArchiveWebsite•1313 issues in MolSSI/QCArchiveWebsite•00 pull requests in MolSSI/QCArchiveWebsite•Updated Feb 3, 2025Feb 3, 2025

• zenopy

  Public
  An open-source Python library for Zenodo REST API

  datadatasciencezenodo+ 4

  datadatasciencezenododataengineeringmolssi-best-practicesmolssichemai

  Python

  •

  GNU Lesser General Public License v3.0

  •22 forks in MolSSI/zenopy•77 stars in MolSSI/zenopy•33 issues in MolSSI/zenopy•00 pull requests in MolSSI/zenopy•Updated Oct 15, 2024Oct 15, 2024

• molssi-hub

  Public
  MolSSI Container Hub for Computational Molecular Science

  dockermachine-learningai+ 4

  dockermachine-learningaidocker-imagecomputational-chemistrymolssiapptainer

  Python

  •

  Other

  •22 forks in MolSSI/molssi-hub•77 stars in MolSSI/molssi-hub•00 issues in MolSSI/molssi-hub•00 pull requests in MolSSI/molssi-hub•Updated Sep 20, 2024Sep 20, 2024

• covid

  Public
  MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

  molecular-dynamicsmolecular-dynamics-simulationmd-simulations+ 3

  molecular-dynamicsmolecular-dynamics-simulationmd-simulationscovid-19sars-cov-2covid19-data

  HTML

  •4747 forks in MolSSI/covid•3131 stars in MolSSI/covid•1111 issues in MolSSI/covid•88 pull requests in MolSSI/covid•Updated Dec 16, 2023Dec 16, 2023

• molssi_doc_theme

  Public
  https://molssi.github.io/molssi_doc_theme/index.html

  Python

  •

  MIT License

  •22 forks in MolSSI/molssi_doc_theme•00 stars in MolSSI/molssi_doc_theme•11 issue in MolSSI/molssi_doc_theme•00 pull requests in MolSSI/molssi_doc_theme•Updated Oct 30, 2023Oct 30, 2023

• QCEngineRecords

  Public
  A collection of input and output files for QCEngine parsers.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •77 forks in MolSSI/QCEngineRecords•77 stars in MolSSI/QCEngineRecords•11 issue in MolSSI/QCEngineRecords•00 pull requests in MolSSI/QCEngineRecords•Updated Oct 24, 2023Oct 24, 2023

• QCPortal

  Public archive
  A client interface to the QCArchive Project (read-only image of QCFractal)

  pythonbig-dataanalytics+ 1

  pythonbig-dataanalyticsquantum-chemistry

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •1313 forks in MolSSI/QCPortal•3434 stars in MolSSI/QCPortal•00 issues in MolSSI/QCPortal•00 pull requests in MolSSI/QCPortal•Updated Sep 13, 2023Sep 13, 2023

• molssi-poster-latex

  Public
  TeX

  •11 fork in MolSSI/molssi-poster-latex•00 stars in MolSSI/molssi-poster-latex•00 issues in MolSSI/molssi-poster-latex•00 pull requests in MolSSI/molssi-poster-latex•Updated Jun 6, 2023Jun 6, 2023

• ml_models_deploy

  Public
  Machine Learning model deployment

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •33 forks in MolSSI/ml_models_deploy•22 stars in MolSSI/ml_models_deploy•00 issues in MolSSI/ml_models_deploy•44 pull requests in MolSSI/ml_models_deploy•Updated Mar 25, 2023Mar 25, 2023

• QCArchiveWebapps

  Public
  QCArchive website (production on Azure)

  SCSS

  •

  GNU General Public License v3.0

  •44 forks in MolSSI/QCArchiveWebapps•22 stars in MolSSI/QCArchiveWebapps•1414 issues in MolSSI/QCArchiveWebapps•00 pull requests in MolSSI/QCArchiveWebapps•Updated Jan 6, 2023Jan 6, 2023

• dash-coreui-components

  Public
  CoreUI Components for Dash

  reactpythoncoreui+ 1

  reactpythoncoreuiplotly-dash

  CSS

  •

  BSD 3-Clause "New" or "Revised" License

  •22 forks in MolSSI/dash-coreui-components•44 stars in MolSSI/dash-coreui-components•00 issues in MolSSI/dash-coreui-components•2222 pull requests in MolSSI/dash-coreui-components•Updated Jan 4, 2023Jan 4, 2023

• QCFractalDashboard

  Public
  Dashboard for the QCFractal Server

  CSS

  •

  Other

  •22 forks in MolSSI/QCFractalDashboard•33 stars in MolSSI/QCFractalDashboard•00 issues in MolSSI/QCFractalDashboard•00 pull requests in MolSSI/QCFractalDashboard•Updated Sep 1, 2022Sep 1, 2022

• QCFractalCompute

  Public archive
  QCArchive/QCFractal distributed compute workers

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •00 forks in MolSSI/QCFractalCompute•11 star in MolSSI/QCFractalCompute•00 issues in MolSSI/QCFractalCompute•00 pull requests in MolSSI/QCFractalCompute•Updated Aug 13, 2022Aug 13, 2022

• cookiecutter-docker

  Public
  Cookiecutter template to create a Docker development environment.

  Shell

  •

  BSD 3-Clause "New" or "Revised" License

  •00 forks in MolSSI/cookiecutter-docker•11 star in MolSSI/cookiecutter-docker•00 issues in MolSSI/cookiecutter-docker•00 pull requests in MolSSI/cookiecutter-docker•Updated Jul 26, 2022Jul 26, 2022

• qikpropservice

  Public
  Python

  •

  GNU General Public License v3.0

  •00 forks in MolSSI/qikpropservice•11 star in MolSSI/qikpropservice•44 issues in MolSSI/qikpropservice•00 pull requests in MolSSI/qikpropservice•Updated Mar 10, 2022Mar 10, 2022

• mmelemental

  Public
  Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

  pythonmolecular-dynamicsstandards+ 3

  pythonmolecular-dynamicsstandardsinteroperabilitymolecular-mechanicsmmschema

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •33 forks in MolSSI/mmelemental•1010 stars in MolSSI/mmelemental•22 issues in MolSSI/mmelemental•00 pull requests in MolSSI/mmelemental•Updated Jan 6, 2022Jan 6, 2022

• mmic_autodock_vina

  Public
  Tactic MMIC for molecular docking using AutoDock Vina

  pythonstandardsinteroperability+ 5

  pythonstandardsinteroperabilitydockingautodock-vinammicmmschemamolssi

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •33 forks in MolSSI/mmic_autodock_vina•44 stars in MolSSI/mmic_autodock_vina•00 issues in MolSSI/mmic_autodock_vina•00 pull requests in MolSSI/mmic_autodock_vina•Updated Jan 6, 2022Jan 6, 2022

• mmic_docking

  Public
  Strategy MMIC for molecular docking

  standardsinteroperabilityprotein+ 7

  standardsinteroperabilityproteindrugdockingreceptorligandmmicmmschemamolssi

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •11 fork in MolSSI/mmic_docking•88 stars in MolSSI/mmic_docking•11 issue in MolSSI/mmic_docking•00 pull requests in MolSSI/mmic_docking•Updated Jan 3, 2022Jan 3, 2022