Patrick Huck

User applications driven by the community contribution framework MPContribs in the Materials Project

This work discusses how the MPContribs framework in the Materials Project (MP) allows user‐contributed data to be shown and analyzed alongside the core MP database. The MP is a searchable database of electronic structure properties of over 65,000 bulk solid materials, which is accessible through a web‐based science‐gateway. We describe the motivation for enabling user contributions to the materials data and present the frameworks features and challenges in the context of two real applications. These use cases illustrate how scientific collaborations can build applications with their own ‘user‐contributed’ data using MPContribs. The Nanoporous Materials Explorer application provides a unique search interface to a novel dataset of hundreds of thousands of materials, each with tables of user‐contributed values related to material adsorption and density at varying temperature and pressure. The Unified Theoretical and Experimental X‐ray Spectroscopy application discusses a full workflow for the association, dissemination, and combined analyses of experimental data from the Advanced Light Source with MPs theoretical core data, using MPContribs tools for data formatting, management, and exploration. The capabilities being developed for these collaborations are serving as the model for how new materials data can be incorporated into the MP website with minimal staff overhead while giving powerful tools for data search and display to the user community. Copyright

A Community Contribution Framework for Sharing Materials Data with Materials Project

As scientific discovery becomes increasingly data-driven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example, Materials Project has generated computational data on over 60,000 chemical compounds and has made that data available through a Web portal and REST interface. However, such portals must seek to incorporate community submissions to expand the scope of scientific data sharing. In this paper, we describe MPContribs, a computing/software infrastructure to integrate and organize contributions of simulated or measured materials data from users. Our solution supports complex submissions and provides interfaces that allow contributors to share analyses and graphs. A RESTful API exposes mechanisms for book-keeping, retrieval and aggregation of submitted entries, as well as persistent URIs or DOIs that can be used to reference the data in publications. Our approach isolates contributed data from a host projects quality-controlled core data and yet enables analyses across the entire dataset, programmatically or through customized web apps. We expect the developed framework to enhance collaborative determination of material properties and to maximize the impact of each contributors dataset. In the long-term, MPContribs seeks to make Materials Project an institutional, and thus community-wide, memory for computational and experimental materials science.

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