Open Chemistry, <scp>JupyterLab</scp>, <scp>REST</scp>, and quantum chemistry
Marcus D. Hanwell, Chris Harris, Alessandro Genova, Mojtaba Haghighatlari, Muammar El Khatib, Patrick Avery, Johannes Hachmann, Wibe A. de Jong
Abstract
Abstract 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.