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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 443 91

  2. MIRP MIRP Public

    MolSSI Integral Reference Project

    C 29 4

  3. QCSchema QCSchema Public

    A Schema for Quantum Chemistry

    Python 103 40

  4. QCFractal QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 158 52

  5. QCEngine QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python 195 85

  6. QCElemental QCElemental Public

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

    Python 177 72

Repositories

Showing 10 of 57 repositories
  • QCElemental Public

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

    MolSSI/QCElemental’s past year of commit activity
    Python 177 BSD-3-Clause 72 36 (1 issue needs help) 15 Updated Jan 12, 2026
  • QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    MolSSI/QCEngine’s past year of commit activity
    Python 195 BSD-3-Clause 85 42 (1 issue needs help) 22 Updated Jan 8, 2026
  • cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    MolSSI/cookiecutter-cms’s past year of commit activity
    Python 443 MIT 91 20 10 Updated Dec 15, 2025
  • QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    MolSSI/QCFractal’s past year of commit activity
    Python 158 BSD-3-Clause 52 36 3 Updated Nov 4, 2025
  • QCManyBody Public

    Intermolecular many-body expansion with QCArchive integration

    MolSSI/QCManyBody’s past year of commit activity
    Python 8 BSD-3-Clause 3 2 1 Updated Jun 14, 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
  • zenopy Public

    An open-source Python library for Zenodo REST API

    MolSSI/zenopy’s past year of commit activity
    Python 7 LGPL-3.0 2 3 0 Updated Oct 15, 2024
  • molssi-hub Public

    MolSSI Container Hub for Computational Molecular Science

    MolSSI/molssi-hub’s past year of commit activity
    Python 7 2 0 0 Updated Sep 20, 2024
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