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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

Corresponding Author:[email protected]

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Chris Harris
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Alessandro Genova
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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
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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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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.
08 Apr 2020Submitted to IJQC Interactive Papers
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 Interactive Papers
05 Jan 2021Published in International Journal of Quantum Chemistry volume 121 issue 1. 10.1002/qua.26472
Roberto Di Remigio posted a review
The manuscript describes the features of a platform developed by the OpenChemistry consortium that bridges many prominent technologies in data sharing, analysis, and visualization. The platform unifies a web-based GUI with few computational backends  and can be used to visualize and analyze pre-existing data or newly produced computational results.The development of this platform is timely and the description in the manuscript is clear and compelling. I recommend the paper be published with minor revisions, suggested in the following.I hereby give permission to publicly associate
Anonymous IJQC Reviewer posted a review
The authors provide an overview of a client/server/compute model of computational chemistry and the associated data, visualization, and reproducibility benefits this brings. The paper offers a discussion of all layers involved from computing and web servers to a demonstration of the diversity in front-ends such as a website and Jupyter notebook that the backend web server can provide. The paper should be after revisions for additional citations and to make it more friendly to readers not familiar with web stacks.Please anonymize my review.