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Open Chemistry, JupyterLab, REST, and Quantum Chemistry
  • +5
  • Marcus D. Hanwell,
  • Chris Harris,
  • Alessandro Genova,
  • Mojtaba Haghighatlari,
  • Muammar El Khatib,
  • Patrick Avery,
  • Johannes Hachmann,
  • Wibe Albert de Jong
Marcus D. Hanwell
Brookhaven National Laboratory, Kitware
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Chris Harris
Kitware
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Alessandro Genova
Kitware
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Mojtaba Haghighatlari
University at Buffalo – State University of New York
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Muammar El Khatib
Lawrence Berkeley National Laboratory
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Patrick Avery
Kitware
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Johannes Hachmann
University at Buffalo – State University of New York
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Wibe Albert de Jong
Lawrence Berkeley National Laboratory
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Abstract

Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the world wide web offers a vast tapestry of tools that enable users to communicate and interact with complex data at the speed and convenience of a button press. The Open Chemistry project has developed an open source framework that offers an end-to-end solution for producing, sharing, and visualizing quantum chemical data interactively on the web using an array of modern tools and approaches. These tools build on some of the best open source community projects such as Jupyter for interactive online notebooks, coupled with 3D accelerated visualization, state-of-the-art computational chemistry codes including NWChem and Psi4 and emerging machine learning and data mining tools such as ChemML and ANI. They offer flexible formats to import and export data, along with approaches to compare computational and experimental data.

Peer review status:Published

08 Apr 2020Submitted to IJQC Special Issue
09 Apr 2020Reviewer(s) Assigned
16 Jun 2020Review(s) Completed, Editorial Evaluation Pending
19 Aug 20201st Revision Received
31 Aug 2020Editorial Decision: Accept
03 Sep 2020Published in IJQC Special Issue
17 Sep 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26472