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Crystal Toolkit is an open source tool for viewing, analyzing andtransforming crystal structures, molecules and other common forms of materialsscience data in an interactive way. It is intended to help beginners rapidlydevelop web-based apps to explore their own data or to help developers maketheir research algorithms accessible to a broader audience of scientists whomight not have any training in computer programming and who would benefit fromgraphical interfaces. Crystal Toolkit comes with a library of ready-madecomponents that can be assembled to make complex web apps: simulation of powderand single crystalline diffraction patterns, convex hull phase diagrams,Pourbaix diagrams, electronic band structures, analysis of local chemicalenvironments and symmetry, and more. Crystal Toolkit is now powering theMaterials Project website frontend, providing user-friendly access to itsdatabase of computed materials properties. In the future, it is hoped that newvisualizations might be prototyped using Crystal Toolkit to help explore newforms of data being generated by the materials science community, and that thisin turn can help new materials scientists develop intuition for how their databehaves and the insights that might be found within. Crystal Toolkit willremain a work-in-progress and is open to contributions from the community.

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