Journal Article

FZJ-2023-03524

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Shared metadata for data-centric materials science

Ghiringhelli, L. M. (Corresponding author) ; Baldauf, C. ; Bereau, T. ; Brockhauser, S. ; Carbogno, C. ; Chamanara, J. ; Cozzini, S. ; Curtarolo, S. ; Draxl, C. ; Dwaraknath, S. ; Fekete, Á. ; Kermode, J. ; Koch, C. T. ; Kühbach, M. ; Ladines, A. N. ; Lambrix, P. ; Himmer, M.-O. ; Levchenko, S. V. ; Oliveira, M. ; Michalchuk, A. ; Miller, R. E. ; Onat, B. ; Pavone, P. ; Pizzi, G. ; Regler, B. ; Rignanese, G.-M. ; Schaarschmidt, J. ; Scheidgen, M. ; Schneidewind, A.FZJ* ; Sheveleva, T. ; Su, C. ; Usvyat, D. ; Valsson, O. ; Wöll, C. ; Scheffler, M.

2023
Nature Publ. Group London

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Please use a persistent id in citations: doi:10.1038/s41597-023-02501-8  doi:10.34734/FZJ-2023-03524

Abstract: The expansive production of data in materials science, their widespread sharing andrepurposing requires educated support and stewardship. In order to ensure that this needhelps rather than hinders scientific work, the implementation of the FAIR-data principles(Findable, Accessible, Interoperable, and Reusable) must not be too narrow. Besides, thewider materials-science community ought to agree on the strategies to tackle the challengesthat are specific to its data, both from computations and experiments. In this paper, wepresent the result of the discussions held at the workshop on “Shared Metadata and DataFormats for Big-Data Driven Materials Science”. We start from an operative definition ofmetadata, and the features that a FAIR-compliant metadata schema should have. Wewill mainly focus on computational materials-science data and propose a constructiveapproach for the FAIRification of the (meta)data related to ground-state and excited-statescalculations, potential-energy sampling, and generalized workflows. Finally, challenges withthe FAIRification of experimental (meta)data and materials-science ontologies are presentedtogether with an outlook of how to meet them.

Keyword(s): Others (1st) ; Others (2nd)

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Contributing Institute(s):

1. JCNS-FRM-II (JCNS-FRM-II)
2. Heinz Maier-Leibnitz Zentrum (MLZ)
3. Streumethoden (JCNS-2)
4. JCNS-4 (JCNS-4)

Research Program(s):

1. 6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ) (POF4-6G4) (POF4-6G4)
2. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
3. DFG project 460197019 - FAIRmat – FAIRe Dateninfrastruktur für die Physik der kondensierten Materie und die chemische Physik fester Stoffe (460197019) (460197019)
4. NOMAD CoE - Novel Materials Discovery (951786) (951786)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2023

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Database coverage:
; ; ; ; Article Processing Charges ; BIOSIS Previews ; Biological Abstracts ; Clarivate Analytics Master Journal List ; DOAJ Seal ; Essential Science Indicators ; Fees ; IF >= 5 ; JCR ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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