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Title: 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.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4] ;  [2] ;  [1] ;  [2]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States). Computational Sciences Center
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center. Computational Sciences Center
  4. National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center; Computational Sciences Center
Publication Date:
Report Number(s):
NREL/JA-5K00-70982
Journal ID: ISSN 2052-4463
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); NREL Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 36 MATERIALS SCIENCE; applied physics; electronic devices; materials chemistry; semiconductors; solar cells
OSTI Identifier:
1432442