Open Chemistry, JupyterLab, REST, and quantum chemistry
Abstract
© 2020 The Authors. International Journal of Quantum Chemistry published by Wiley Periodicals LLC. Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide 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.
- Authors:
-
[1];
[2];
[2];
[3];
[4];
[2];
[5];
[4]
- Kitware Inc Clifton Park New York USA, National Synchrotron Light Source II (NSLS‐II), Brookhaven National Laboratory Upton New York USA
- Kitware Inc Clifton Park New York USA
- Department of Chemical and Biological Engineering University at Buffalo, SUNY Buffalo New York USA
- Computational Research Division, Lawrence Berkeley National Laboratory Berkeley California USA
- Department of Chemical and Biological Engineering University at Buffalo, SUNY Buffalo New York USA, Computational and Data‐Enabled Science and Engineering Graduate Program University at Buffalo, SUNY Buffalo New York USA, New York State Center of Excellence in Materials Informatics Buffalo New York USA
- Publication Date:
- Research Org.:
- Kitware Inc., Clifton Park, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); New York State Center of Excellence in Materials Informatics; USDOE Office of Science (SC)Division (SC-22.1)
- OSTI Identifier:
- 1664447
- Alternate Identifier(s):
- OSTI ID: 1664394; OSTI ID: 1664448; OSTI ID: 1670672; OSTI ID: 1713226
- Report Number(s):
- BNL-219929-2020-JAAM
Journal ID: ISSN 0020-7608; e26472
- Grant/Contract Number:
- SC0017193; SC0012704; CMI-1140384; CMI-1148092; CI-1547580; ACI-1547580-479590; OAC-1751161; ACI-1547580; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- International Journal of Quantum Chemistry
- Additional Journal Information:
- Journal Name: International Journal of Quantum Chemistry Journal Volume: 121 Journal Issue: 1; Journal ID: ISSN 0020-7608
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; automation; computational chemistry; open infrastructure; reproducibility; visualization; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Citation Formats
Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, and Jong, Wibe Albert. Open Chemistry, JupyterLab, REST, and quantum chemistry. United States: N. p., 2020.
Web. doi:10.1002/qua.26472.
Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, & Jong, Wibe Albert. Open Chemistry, JupyterLab, REST, and quantum chemistry. United States. https://doi.org/10.1002/qua.26472
Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, and Jong, Wibe Albert. Thu .
"Open Chemistry, JupyterLab, REST, and quantum chemistry". United States. https://doi.org/10.1002/qua.26472.
@article{osti_1664447,
title = {Open Chemistry, JupyterLab, REST, and quantum chemistry},
author = {Hanwell, Marcus D. and Harris, Chris and Genova, Alessandro and Haghighatlari, Mojtaba and El Khatib, Muammar and Avery, Patrick and Hachmann, Johannes and Jong, Wibe Albert},
abstractNote = {© 2020 The Authors. International Journal of Quantum Chemistry published by Wiley Periodicals LLC. Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide 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.},
doi = {10.1002/qua.26472},
journal = {International Journal of Quantum Chemistry},
number = 1,
volume = 121,
place = {United States},
year = {Thu Sep 17 00:00:00 EDT 2020},
month = {Thu Sep 17 00:00:00 EDT 2020}
}
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