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

Daniel Smith, Doaa Altarawy, Lori Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Thomas Crawford
2020 unpublished
<div>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.</div><div>The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of quantum chemistry computations for
more » ... computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface.</div><div>Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at</div><div>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.</div><div>The QCArchive Infrastructure is open-source (BSD-3C), code repositories can be found at, and releases can be downloaded via PyPI and Conda.</div>
doi:10.26434/chemrxiv.11908356.v1 fatcat:gfng6wyqwretxmngd772su74my