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- W3046236723 abstract "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 (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC 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 QC 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. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming" @default.
- W3046236723 created "2020-08-07" @default.
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- W3046236723 date "2020-07-31" @default.
- W3046236723 modified "2023-10-17" @default.
- W3046236723 title "The <scp>MolSSI</scp> QCA <scp>rchive</scp> project: An open‐source platform to compute, organize, and share quantum chemistry data" @default.
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- W3046236723 doi "https://doi.org/10.1002/wcms.1491" @default.
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