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Title: An open experimental database for exploring inorganic materials

Journal Article · · Scientific Data
 [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
+ Show Author Affiliations

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.

Research Organization:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); NREL Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)
Grant/Contract Number:
AC36-08GO28308
OSTI ID:
1432442
Report Number(s):
NREL/JA-5K00-70982; MainId:21574; UUID:c0acd32d-2d17-e811-9c12-2c44fd93e385; MainAdminId:10050
Journal Information:
Scientific Data, Vol. 5; ISSN 2052-4463
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 98 works
Citation information provided by
Web of Science

References (34)

High Throughput Experimental Materials Database
  • Zakutayev, Andriy; Perkins, John; Schwarting, Marcus
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dataset January 2017
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High Throughput Experimental Materials Database
  • Zakutayev, Andriy; Perkins, John; Schwarting, Marcus
  • National Renewable Energy Laboratory - Data (NREL-DATA), Golden, CO (United States); National Renewable Energy Laboratory https://doi.org/10.7799/1407128
dataset January 2017

Cited By (2)

COMBIgor: data analysis package for combinatorial materials science preprint January 2019
Systematic exploration of the mechanical properties of 13 621 inorganic compounds journal January 2019

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