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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cookiecutter-cmscookiecutter-cmsPublic
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Python 416 91
MIRPMIRPPublic
MolSSI Integral Reference Project
C 24 2
QCSchemaQCSchemaPublic
A Schema for Quantum Chemistry
Python 98 37
QCFractalQCFractalPublic
A distributed compute and database platform for quantum chemistry.
Python 150 50
QCEngineQCEnginePublic
Quantum chemistry program executor and IO standardizer (QCSchema).
Python 179 82
QCElementalQCElementalPublic
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Python 158 72

Repositories

Showing 10 of 56 repositories

QCFractal Public
A distributed compute and database platform for quantum chemistry.
MolSSI/QCFractal’s past year of commit activity
Python 150BSD-3-Clause 50 31 5 UpdatedMar 27, 2025
QCArchiveDemos Public
Demo notebooks for QCArchive
MolSSI/QCArchiveDemos’s past year of commit activity
Jupyter Notebook 3BSD-3-Clause 1 0 0 UpdatedFeb 20, 2025
QCEngine Public
Quantum chemistry program executor and IO standardizer (QCSchema).
MolSSI/QCEngine’s past year of commit activity
Python 179BSD-3-Clause 82 39 (1 issue needs help) 20 UpdatedFeb 4, 2025
QCArchiveWebsite Public
The QCArchive landing page.
MolSSI/QCArchiveWebsite’s past year of commit activity
HTML 6BSD-3-Clause 8 13 0 UpdatedFeb 3, 2025
QCElemental Public
Periodic table, physical constants, and molecule parsing for quantum chemistry.
MolSSI/QCElemental’s past year of commit activity
Python 158BSD-3-Clause 72 32 (1 issue needs help) 15 UpdatedJan 21, 2025
QCManyBody Public
Intermolecular many-body expansion with QCArchive integration
MolSSI/QCManyBody’s past year of commit activity
Python 5BSD-3-Clause 1 1 1 UpdatedJan 16, 2025
zenopy Public
An open-source Python library for Zenodo REST API
MolSSI/zenopy’s past year of commit activity
Python 5LGPL-3.0 2 3 0 UpdatedOct 15, 2024
molssi-hub Public
MolSSI Container Hub for Computational Molecular Science
MolSSI/molssi-hub’s past year of commit activity
Python 5 2 0 0 UpdatedSep 20, 2024
cookiecutter-cms Public
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
MolSSI/cookiecutter-cms’s past year of commit activity
Python 416MIT 91 19 10 UpdatedSep 3, 2024
covid Public
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
MolSSI/covid’s past year of commit activity
HTML 30 49 11 8 UpdatedDec 16, 2023