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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 427 92

  2. MIRP MIRP Public

    MolSSI Integral Reference Project

    C 25 2

  3. QCSchema QCSchema Public

    A Schema for Quantum Chemistry

    Python 99 37

  4. QCFractal QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 152 52

  5. QCEngine QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python 185 81

  6. QCElemental QCElemental Public

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

    Python 164 72

Repositories

Showing 10 of 57 repositories
  • QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    MolSSI/QCEngine’s past year of commit activity
    Python 185 BSD-3-Clause 81 41 (1 issue needs help) 19 Updated Jul 15, 2025
  • QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    MolSSI/QCFractal’s past year of commit activity
    Python 152 BSD-3-Clause 52 34 2 Updated Jul 11, 2025
  • QCElemental Public

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

    MolSSI/QCElemental’s past year of commit activity
    Python 164 BSD-3-Clause 72 33 (1 issue needs help) 15 Updated Jun 26, 2025
  • cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    MolSSI/cookiecutter-cms’s past year of commit activity
    Python 427 MIT 92 20 6 Updated Jun 26, 2025
  • QCManyBody Public

    Intermolecular many-body expansion with QCArchive integration

    MolSSI/QCManyBody’s past year of commit activity
    Python 5 BSD-3-Clause 1 1 0 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 6 2 0 0 Updated Sep 20, 2024
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