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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 466 93

  2. MIRP MIRP Public

    MolSSI Integral Reference Project

    C 30 4

  3. QCSchema QCSchema Public

    A Schema for Quantum Chemistry

    Python 106 41

  4. QCFractal QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 169 56

  5. QCEngine QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python 210 93

  6. QCElemental QCElemental Public

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

    Python 202 79

Repositories

Showing 10 of 59 repositories
  • QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    MolSSI/QCFractal's past year of commit activity
    Python 169 BSD-3-Clause 56 40 5 Updated Oct 15, 2026
  • QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    MolSSI/QCEngine's past year of commit activity
    Python 210 BSD-3-Clause 93 46 (1 issue needs help) 27 Updated Oct 15, 2026
  • heddlemd Public
    MolSSI/heddlemd's past year of commit activity
    Rust 3 BSD-3-Clause 1 0 0 Updated Oct 15, 2026
  • riprap Public
    MolSSI/riprap's past year of commit activity
    Shell 8 MIT 0 0 0 Updated Oct 15, 2026
  • QCElemental Public

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

    MolSSI/QCElemental's past year of commit activity
    Python 202 BSD-3-Clause 79 39 (1 issue needs help) 21 Updated Oct 14, 2026
  • reference_handler Public
    MolSSI/reference_handler's past year of commit activity
    Python 1 BSD-3-Clause 1 1 0 Updated Sep 21, 2026
  • QCSchema Public

    A Schema for Quantum Chemistry

    MolSSI/QCSchema's past year of commit activity
    Python 106 BSD-3-Clause 41 26 13 Updated Sep 16, 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 Sep 2, 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 Jul 16, 2026
  • QCArchiveDemos Public

    Demo notebooks for QCArchive

    MolSSI/QCArchiveDemos's past year of commit activity
    Jupyter Notebook 3 BSD-3-Clause 1 0 0 Updated Jun 10, 2026
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