(777a) Designing Functional Materials within the Materials Project

Authors: 
Persson, K., Lawrence Berkeley Lab
The Materials Project (www.materialsproject.org) â?? part of the broader Materials Genome Initiative - is an effort to compute the properties of all known inorganic materials and beyond, and offer that data to the community together with online analysis and design algorithms. The current release contains data derived from density functional theory (DFT) calculations for over 66,000 materials, each with searchable associated properties such as relaxed structure, electronic state, energy storage capability, aqueous and solid stability, and more. Furthermore, software algorithms are offered by the Materials Project and can be used by researchers for materials informatics, including both interactive web-based tools like the Phase Diagram App and the Pourbaix App, as well as open-source codebases and data access tools such as the pymatgen materials analysis library, FireWorks workflow software, and Materials API. Today â?? 4 years after launch, the Materials Project is driving materials innovation in broad chemical and structure spaces, for applications as varied as energy storage, energy production, thermoelectricity, transparent conductors, materials synthesis conditions etc. This talk will highlight the development of the Project, its growth attracting more than 20,000 users and a few of the many projects that have been successfully concluded or are being pursued using the capabilities and materials understanding that has emerged from our approach of data informed materials design. Such projects are i) stability of inorganic materials in aqueous electrolytes for battery, fuel cell and catalysis applications, and design principles for ii) novel multivalent intercalation cathode discovery and iii) electrolytes.