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Marcus D. Hanwell
Marcus D. Hanwell
Computational Scientist
Rexford, NY
Member of: Kitware IJQC Interactive Papers

Public Documents 2
Open Chemistry, JupyterLab, REST, and Quantum Chemistry
Marcus D. Hanwell
Chris Harris

Marcus D. Hanwell

and 7 more

August 26, 2020
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.
Response to the reviewers of "Open Chemistry, JupyterLab, REST, and Quantum Chemistry...
Marcus D. Hanwell
Wibe Albert de Jong

Marcus D. Hanwell

and 2 more

September 02, 2020
Editor's Note: Accepted version of the manuscript available here: https://doi.org/10.22541/au.158687268.81852407/v2The following provides excerpts from the reviews of the manuscript along with responses to them from the authors of the paper (italicized).Referee #1 (Report openly available here after publication of the article)Detailed Report
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