The Molecular Science Software Institute

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57 repositories

QCFractal
Public
A distributed compute and database platform for quantum chemistry.
python distributed-computing computational-chemistry quantum-chemistry database-platform
Python
•
BSD 3-Clause "New" or "Revised" License
•52•154•35•3•Updated Sep 10, 2025Sep 10, 2025
cookiecutter-cms
Public
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
cookiecutter computational-chemistry github-actions pytest python-packages conda-environment conda-forge molecular-sciences
Python
•
MIT License
•92•436•20•9•Updated Sep 5, 2025Sep 5, 2025
QCElemental
Public
Periodic table, physical constants, and molecule parsing for quantum chemistry.
nist standards computational-chemistry quantum-chemistry periodic-table codata physical-constant python chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•71•171•35•15•Updated Aug 26, 2025Aug 26, 2025
QCEngine
Public
Quantum chemistry program executor and IO standardizer (QCSchema).
chemistry standards python3 computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•81•185•42•19•Updated Jul 31, 2025Jul 31, 2025
QCManyBody
Public
Intermolecular many-body expansion with QCArchive integration
Python
•
BSD 3-Clause "New" or "Revised" License
•2•6•1•0•Updated Jun 14, 2025Jun 14, 2025
QCArchive-DowApp
Public
Python
•0•0•0•0•Updated Jun 3, 2025Jun 3, 2025
QCArchiveDemos
Public
Demo notebooks for QCArchive
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•1•3•0•0•Updated Feb 20, 2025Feb 20, 2025
QCArchiveWebsite
Public
The QCArchive landing page.
HTML
•
BSD 3-Clause "New" or "Revised" License
•8•6•13•0•Updated Feb 3, 2025Feb 3, 2025
zenopy
Public
An open-source Python library for Zenodo REST API
data datascience zenodo dataengineering molssi-best-practices molssi chemai
Python
•
GNU Lesser General Public License v3.0
•2•7•3•0•Updated Oct 15, 2024Oct 15, 2024
molssi-hub
Public
MolSSI Container Hub for Computational Molecular Science
docker machine-learning ai docker-image computational-chemistry molssi apptainer
Python
•
Other
•2•7•0•0•Updated Sep 20, 2024Sep 20, 2024
covid
Public
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
molecular-dynamics molecular-dynamics-simulation md-simulations covid-19 sars-cov-2 covid19-data
HTML
•48•31•11•8•Updated Dec 16, 2023Dec 16, 2023
molssi_doc_theme
Public
https://molssi.github.io/molssi_doc_theme/index.html
Python
•
MIT License
•2•0•1•0•Updated Oct 30, 2023Oct 30, 2023
QCEngineRecords
Public
A collection of input and output files for QCEngine parsers.
Python
•
BSD 3-Clause "New" or "Revised" License
•7•7•1•0•Updated Oct 24, 2023Oct 24, 2023
QCPortal
Public archive
A client interface to the QCArchive Project (read-only image of QCFractal)
python big-data analytics quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•13•34•0•0•Updated Sep 13, 2023Sep 13, 2023
reference_handler
Public
Python
•
BSD 3-Clause "New" or "Revised" License
•1•1•1•0•Updated Aug 9, 2023Aug 9, 2023
molssi-poster-latex
Public
TeX
•1•0•0•0•Updated Jun 6, 2023Jun 6, 2023
molssi-branding-guidelines
Public
General guidelines for using MolSSI logo, colors, and fonts.
TeX
•
BSD 3-Clause "New" or "Revised" License
•3•6•0•0•Updated Jun 5, 2023Jun 5, 2023
ml_models_deploy
Public
Machine Learning model deployment
Python
•
BSD 3-Clause "New" or "Revised" License
•3•2•0•4•Updated Mar 25, 2023Mar 25, 2023
QCArchiveWebapps
Public
QCArchive website (production on Azure)
SCSS
•
GNU General Public License v3.0
•4•2•14•0•Updated Jan 6, 2023Jan 6, 2023
dash-coreui-components
Public
CoreUI Components for Dash
react python coreui plotly-dash
CSS
•
BSD 3-Clause "New" or "Revised" License
•2•4•0•22•Updated Jan 4, 2023Jan 4, 2023
QCSchema
Public
A Schema for Quantum Chemistry
schema quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•38•100•26•12•Updated Nov 30, 2022Nov 30, 2022
QCFractalDashboard
Public
Dashboard for the QCFractal Server
CSS
•
Other
•2•3•0•0•Updated Sep 1, 2022Sep 1, 2022
QCFractalCompute
Public archive
QCArchive/QCFractal distributed compute workers
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Aug 13, 2022Aug 13, 2022
cookiecutter-docker
Public
Cookiecutter template to create a Docker development environment.
Shell
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Jul 26, 2022Jul 26, 2022
qikpropservice
Public
Python
•
GNU General Public License v3.0
•0•1•4•0•Updated Mar 10, 2022Mar 10, 2022
mmelemental
Public
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
molecular-dynamics standards interoperability mmschema python molecular-mechanics
Python
•
BSD 3-Clause "New" or "Revised" License
•3•10•2•0•Updated Jan 6, 2022Jan 6, 2022
mmic_autodock_vina
Public
Tactic MMIC for molecular docking using AutoDock Vina
standards interoperability docking mmic mmschema python autodock-vina molssi
Python
•
BSD 3-Clause "New" or "Revised" License
•3•4•0•0•Updated Jan 6, 2022Jan 6, 2022
mmic_docking
Public
Strategy MMIC for molecular docking
standards interoperability mmic mmschema protein drug docking receptor ligand molssi
Python
•
BSD 3-Clause "New" or "Revised" License
•1•8•1•0•Updated Jan 3, 2022Jan 3, 2022
mmic_translator
Public
Strategy MMIC translator for MMSchema
schema conversion standards interoperability molecular-mechanics mmic mmschema
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jan 3, 2022Jan 3, 2022
mmic_mda
Public
Tactic MMIC translator for MDAnalysis/MMSchema
molecular-dynamics standards interoperability mdanalysis molecular-mechanics mmschema mmelemental
Python
•
BSD 3-Clause "New" or "Revised" License
•2•0•2•0•Updated Jan 3, 2022Jan 3, 2022