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QCArchivePaper.pdf (3.2 MB)
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The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data

preprint
submitted on 04.03.2020 and posted on 05.03.2020 by Daniel Smith, Doaa Altarawy, Lori Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Thomas Crawford
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 https://qcarchive.molssi.org.
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 https://github.com/MolSSI, and releases can be downloaded via PyPI and Conda.

Funding

ACI-1547580

ACI-1449723

17-SC-20-SC

History

Email Address of Submitting Author

dgasmith@vt.edu

Institution

The Molecular Sciences Software Institute

Country

USA

ORCID For Submitting Author

0000-0001-8626-0900

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Submission draft.

Exports