(Invited) A Comprehensive Data Ecosystem to Accelerate Materials Research

Abstract

In Materials-by-Design or Materials Genome Initiative (MGI) approaches to materials development, research (and researcher) friendly data tools are central to addressing the overarching challenge of creating new material science understanding from the vast amounts of data generated by both theory and experiments. At NREL, we have developed a comprehensive data ecosystem that includes automated data (and metadata) harvesting, expression of the aggregated data in an accessible database and the development of custom analysis tools as well as the deployment of public facing materials information resources. Using research examples taken from the Center for Next Generation Materials by Design EFRC and NREL’s internal development project on high-throughput x-ray diffraction analysis, we will present an overview of the complete NREL data ecosystem as it currently stands as well as a vision of how it might be integrated into multi-institute consortia such as the recently created DOE Energy Materials Networks. The public facing NREL MatDB database (materials.nrel.gov) contains the results of 200,000+ density functional theory calculations covering 30,000+ unique materials. Our recently established internal High-Throughput Experimental Materials database (HTEM-DB) currently contains data from more than 3300 combinatorial libraries representing roughly 86,000 different composition-processing synthesis combinations. Our data analytics use of HTEM-DB will be demonstrated by application to the rapid analysis of large x-ray diffraction datasets. HTEM-DB can be accessed via an API, direct SQL queries, a web interface and custom graphing-program based user tools to facilitate use by researchers. The overall result is a scientist-friendly extensible analysis environment with project specific machine learning and visualizations which is now both being put into use within Center for Next Generation Materials by Design and serving as the NREL access point for the NIST-led High-Throughput Experimental Materials Science Virtual Laboratory. A public facing version of the NREL HTEM-DB will be launched in 2017.