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@MolSSI

The Molecular Science Software Institute

A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]

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  1. cookiecutter-cms cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 454 92

  2. MIRP MIRP Public

    MolSSI Integral Reference Project

    C 29 4

  3. QCSchema QCSchema Public

    A Schema for Quantum Chemistry

    Python 106 40

  4. QCFractal QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 160 55

  5. QCEngine QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python 203 85

  6. QCElemental QCElemental Public

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

    Python 188 73

Repositories

Showing 10 of 58 repositories
  • QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    MolSSI/QCFractal’s past year of commit activity
    Python 160 BSD-3-Clause 55 37 4 Updated Apr 22, 2026
  • QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    MolSSI/QCEngine’s past year of commit activity
    Python 203 BSD-3-Clause 85 42 (1 issue needs help) 20 Updated Apr 17, 2026
  • guardrails Public
    MolSSI/guardrails’s past year of commit activity
    Shell 0 BSD-3-Clause 1 0 0 Updated Apr 17, 2026
  • QCElemental Public

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

    MolSSI/QCElemental’s past year of commit activity
    Python 188 BSD-3-Clause 73 37 (1 issue needs help) 18 Updated Mar 29, 2026
  • QCManyBody Public

    Intermolecular many-body expansion with QCArchive integration

    MolSSI/QCManyBody’s past year of commit activity
    Python 9 BSD-3-Clause 3 2 0 Updated Mar 29, 2026
  • molssi-branding-guidelines Public

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

    MolSSI/molssi-branding-guidelines’s past year of commit activity
    TeX 6 BSD-3-Clause 3 0 0 Updated Mar 20, 2026
  • cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    MolSSI/cookiecutter-cms’s past year of commit activity
    Python 454 MIT 92 20 10 Updated Dec 15, 2025
  • QCArchive-DowApp Public
    MolSSI/QCArchive-DowApp’s past year of commit activity
    Python 0 0 0 0 Updated Jun 3, 2025
  • QCArchiveDemos Public

    Demo notebooks for QCArchive

    MolSSI/QCArchiveDemos’s past year of commit activity
    Jupyter Notebook 3 BSD-3-Clause 1 0 0 Updated Feb 20, 2025
  • QCArchiveWebsite Public

    The QCArchive landing page.

    MolSSI/QCArchiveWebsite’s past year of commit activity
    HTML 6 BSD-3-Clause 8 13 0 Updated Feb 3, 2025
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