Reflections on one million compounds in the open quantum materials database (OQMD)

Shen, Jiahong; Griesemer, Sean D.; Gopakumar, Abhijith; Baldassarri, Bianca; Saal, James E.; Aykol, Muratahan; Hegde, Vinay I.; Wolverton, Chris

doi:10.1088/2515-7639/ac7ba9

Title: Reflections on one million compounds in the open quantum materials database (OQMD)

Journal Article · 12 July 2022 · JPhys Materials

DOI: https://doi.org/10.1088/2515-7639/ac7ba9 · OSTI ID:1875972

;

; Gopakumar, Abhijith; Baldassarri, Bianca; Saal, James E.; Aykol, Muratahan;

; Wolverton, Chris

Abstract Density functional theory (DFT) has been widely applied in modern materials discovery and many materials databases, including the open quantum materials database (OQMD), contain large collections of calculated DFT properties of experimentally known crystal structures and hypothetical predicted compounds. Since the beginning of the OQMD in late 2010, over one million compounds have now been calculated and stored in the database, which is constantly used by worldwide researchers in advancing materials studies. The growth of the OQMD depends on project-based high-throughput DFT calculations, including structure-based projects, property-based projects, and most recently, machine-learning-based projects. Another major goal of the OQMD is to ensure the openness of its materials data to the public and the OQMD developers are constantly working with other materials databases to reach a universal querying protocol in support of the FAIR data principles.

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Research Organization:: Northwestern Univ., Evanston, IL (United States); Northwestern University, Evanston, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008089

OSTI ID:: 1875972

Journal Information:: JPhys Materials, Journal Name: JPhys Materials Journal Issue: 3 Vol. 5; ISSN 2515-7639

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Title: Reflections on one million compounds in the open quantum materials database (OQMD)

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