Theoretical and Computational Chemistry

The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data



The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry results.
The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of quantum chemistry computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface.
Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at
The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of quantum chemistry computations for individuals or groups of researchers at any scale.
The QCArchive Infrastructure is open-source (BSD-3C), code repositories can be found at, and releases can be downloaded via PyPI and Conda.

Version notes

Submission draft.


Thumbnail image of QCArchivePaper.pdf

Supplementary weblinks