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Title: The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data

Abstract

Abstract The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCA rchive ) 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 QCA rchive I nfrastructure 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

Authors:
ORCiD logo [1];  [2];  [3];  [1]; ORCiD logo [1];  [4];  [1];  [1]; ORCiD logo [5]
+ Show Author Affiliations
  1. Molecular Sciences Software Inst., Blacksburg, VA (United States)
  2. Molecular Sciences Software Inst., Blacksburg, VA (United States); Alexandria Univ. (Egypt)
  3. Georgia Institute of Technology, Atlanta, GA (United States). Center for Computational Molecular Science and Technology
  4. Argonne National Lab. (ANL), Lemont, IL (United States)
  5. Molecular Sciences Software Inst., Blacksburg, VA (United States); Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Exascale Computing Project; USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1774122
Alternate Identifier(s):
OSTI ID: 1644230
Grant/Contract Number:  
AC02-06CH11357; 1449723; 1547580; 17‐SC‐20‐SC
Resource Type:
Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Volume: 11; Journal Issue: 2; Journal ID: ISSN 1759-0876
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; databases; density functional theory; high-throughput computing; machine learning; quantum chemistry

Citation Formats

Smith, Daniel A., Altarawy, Doaa, Burns, Lori A., Welborn, Matthew, Naden, Levi N., Ward, Logan, Ellis, Sam, Pritchard, Benjamin P., and Crawford, T. Daniel. The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data. United States: N. p., 2020. Web. doi:10.1002/wcms.1491.
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Smith, Daniel A., Altarawy, Doaa, Burns, Lori A., Welborn, Matthew, Naden, Levi N., Ward, Logan, Ellis, Sam, Pritchard, Benjamin P., & Crawford, T. Daniel. The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data. United States. https://doi.org/10.1002/wcms.1491
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Smith, Daniel A., Altarawy, Doaa, Burns, Lori A., Welborn, Matthew, Naden, Levi N., Ward, Logan, Ellis, Sam, Pritchard, Benjamin P., and Crawford, T. Daniel. Fri . "The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data". United States. https://doi.org/10.1002/wcms.1491. https://www.osti.gov/servlets/purl/1774122.
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@article{osti_1774122,
title = {The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data},
author = {Smith, Daniel A. and Altarawy, Doaa and Burns, Lori A. and Welborn, Matthew and Naden, Levi N. and Ward, Logan and Ellis, Sam and Pritchard, Benjamin P. and Crawford, T. Daniel},
abstractNote = {Abstract The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCA rchive ) 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 QCA rchive I nfrastructure 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},
doi = {10.1002/wcms.1491},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 2,
volume = 11,
place = {United States},
year = {Fri Jul 31 00:00:00 EDT 2020},
month = {Fri Jul 31 00:00:00 EDT 2020}
}
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https://doi.org/10.1002/wcms.1491
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