Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms

Matthew Horton; Jimmy-Xuan Shen; Jordan Burns; Orion Cohen; François Chabbey; Alex M. Ganose; Rishabh Guha; Patrick Huck; Hamming Howard Li; Matthew McDermott; Joseph Montoya; Guy Moore; Jason Munro; Cody O'Donnell; Colin Ophus; Guido Petretto; Janosh Riebesell; Steven Wetizner; Brook Wander; Donald Winston; Ruoxi Yang; Steven Zeltmann; Anubhav Jain; Kristin A. Persson

arXiv · 2302.06147

Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms

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Abstract

Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based apps to explore their own data or to help developers make their research algorithms accessible to a broader audience of scientists who might not have any training in computer programming and who would benefit from graphical interfaces. Crystal Toolkit comes with a library of ready-made components that can be assembled to make complex web apps: simulation of powder and single crystalline diffraction patterns, convex hull phase diagrams, Pourbaix diagrams, electronic band structures, analysis of local chemical environments and symmetry, and more. Crystal Toolkit is now powering the Materials Project website frontend, providing user-friendly access to its database of computed materials properties. In the future, it is hoped that new visualizations might be prototyped using Crystal Toolkit to help explore new forms of data being generated by the materials science community, and that this in turn can help new materials scientists develop intuition for how their data behaves and the insights that might be found within. Crystal Toolkit will remain a work-in-progress and is open to contributions from the community.

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Matthew Horton, Jimmy-Xuan Shen, Jordan Burns, Orion Cohen, François Chabbey, Alex M. Ganose, Rishabh Guha, Patrick Huck, Hamming Howard Li, Matthew McDermott, Joseph Montoya, Guy Moore, Jason Munro, Cody O'Donnell, Colin Ophus, Guido Petretto, Janosh Riebesell, Steven Wetizner, Brook Wander, Donald Winston, Ruoxi Yang, Steven Zeltmann, Anubhav Jain, Kristin A. Persson. 2023-02-13. Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms. https://arxiv.org/abs/2302.06147

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