Anubhav Jain

The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools

The Materials Project (MP) is a community resource for theory-based data, web-based materials analysis tools, and software for performing and analyzing calculations. The MP database includes a variety of computed properties such as crystal structure, energy, electronic band structure, and elastic tensors for tens of thousands of inorganic compounds. At the time of writing, over 40,000 users have registered for the MP database. These users interact with this data either through the MP web site (https://www.materialsproject.org) or through a REpresentational State Transfer (REST) application programming interface (API). MP also develops or contributes to several open-source software libraries to help set up, automate, analyze, and extract insight from calculation results. Furthermore, MP is developing tools to help researchers share their data (both computational and experimental) through its platform. The ultimate goal of these efforts is to accelerate materials design and education by providing new data and software tools to the research community. In this chapter, we review the history, theoretical methods, impact (including user-led research studies), and future goals for the Materials Project. 1 History and Overview of the Materials Project Materials scientists and engineers have always depended on materials property data to inform, guide, and explain research and development. Traditionally, such data originated almost solely from experimental studies. In the past 10–15 years, it has become possible to rapidly generate reliable materials data using scalable computer simulations of the fundamental equations of physics such as the Schrödinger equation. This paradigm shift was induced by a combination of theoretical advances, most notably the development of density functional theory (DFT), algorithmic improvements, and low-cost computing. The Materials Project (MP, or “The Project”) was founded in 2011 as a collaborative effort to leverage ongoing advances in theory and computing to accelerate the research and design of new materials. The Project rests on a comprehensive database of predicted properties of materials that is the result of executing millions of DFT simulations on supercomputing resources. At the time of writing, this database includes >69,000 inorganic materials with crystal structures and total energies, >57,000 materials with electronic band structures, >48,000 with electronic transport properties (Fig. 1) (Ricci et al. 2017), >30,000 with XANES The Materials Project: Accelerating Materials Design Through Theory-Driven. . . 3 Fig. 1 Example of a large electronic transport data set in MP generated through computations. Each point represents one compound, with Seebeck coefficient versus electron conductivity (divided by τ ) plotted. The color represents the thermoelectric power factor (S2σ ), and the point size is proportional to the bandgap (Ricci et al. 2017). This data set is available through the MPContribs platform (see Section 6.2) at: https://materialsproject.org/mpcontribs/boltztrap k-edge spectra (Dozier et al. 2017), >15,000 with conversion battery properties, >6000 with elastic tensors (de Jong et al. 2015a), >3,000 with intercalation battery properties, >1,000 with piezoelectric tensors (de Jong et al. 2015b), >1,000 with dielectric tensors (Petousis et al. 2017), and > 1000 elemental surface energies (Tran et al. 2016). This database is continually expanding with more materials and more properties (see Fig. 2 for an example of properties listed in the current iteration). The Project launched its publicly accessible web site in October 2011 and has since grown into a multi-institution collaboration as part of the US Department of Energy Office of Basic Energy Sciences (BES). The web site provides access to the database as well as applications (or “apps”) that combine and visually present the data for specific analyses such as phase diagram generation or battery electrode evaluation. The MP web site hosts more than 40,000 registered users worldwide consisting of a diverse set of researchers and students from academia, industry, and educational institutions (Figs. 3 and 4). The diversity of the audience base highlights the usefulness of a theory-based materials database across the spectrum of education, research, and development activities. Apart from the core data and web site, MP helps develop and maintain a set of open-source software libraries for setting up, executing, analyzing, and deriving