Research data infrastructure for high-throughput experimental materials science.

The High-Throughput Experimental Materials Database (HTEM-DB, htem.nrel.gov) is a repository of inorganic thin-film materials data collected during combinatorial experiments at the National Renewable Energy Laboratory (NREL). This data asset is enabled by NREL's Research Data Infrastructure (RDI), a set of custom data tools that collect, process, and store experimental data and metadata. Here, we describe the experimental data flow from the RDI to the HTEM-DB to illustrate the strategies and best practices currently used for materials data at NREL. Integration of the data tools with experimental instruments establishes a data communication pipeline between experimental researchers and data scientists. This work motivates the creation of similar workflows at other institutions to aggregate valuable data and increase their usefulness for future machine learning studies. In turn, such data-driven studies can greatly accelerate the pace of discovery and design in the materials science domain.

An open experimental database for exploring inorganic materials.

The use of advanced machine learning algorithms in experimental materials science is limited by the lack of sufficiently large and diverse datasets amenable to data mining. If publicly open, such data resources would also enable materials research by scientists without access to expensive experimental equipment. Here, we report on our progress towards a publicly open High Throughput Experimental Materials (HTEM) Database (htem.nrel.gov). This database currently contains 140,000 sample entries, characterized by structural (100,000), synthetic (80,000), chemical (70,000), and optoelectronic (50,000) properties of inorganic thin film materials, grouped in >4,000 sample entries across >100 materials systems; more than a half of these data are publicly available. This article shows how the HTEM database may enable scientists to explore materials by browsing web-based user interface and an application programming interface. This paper also describes a HTE approach to generating materials data, and discusses the laboratory information management system (LIMS), that underpin HTEM database. Finally, this manuscript illustrates how advanced machine learning algorithms can be adopted to materials science problems using this open data resource.