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Shared metadata for data-centric materials science
Humboldt Univ, Germany; Max Planck Gesell, Germany; Friedrich Alexander Univ, Germany.
Max Planck Gesell, Germany.
Univ Amsterdam, Netherlands.
Humboldt Univ, Germany; Humboldt Univ, Germany.
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2023 (English)In: Scientific Data, E-ISSN 2052-4463, Vol. 10, article id 626Article in journal, Editorial material (Other academic) Published
Abstract [en]

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data principles (Findable, Accessible, Interoperable, and Reusable) must not be too narrow. Besides, the wider materials-science community ought to agree on the strategies to tackle the challenges that are specific to its data, both from computations and experiments. In this paper, we present the result of the discussions held at the workshop on “Shared Metadata and Data Formats for Big-Data Driven Materials Science”. We start from an operative definition of metadata, and the features that  a FAIR-compliant metadata schema should have. We will mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows. Finally, challenges with the FAIRification of experimental (meta)data and materials-science ontologies are presented together with an outlook of how to meet them.

Place, publisher, year, edition, pages
NATURE PORTFOLIO , 2023. Vol. 10, article id 626
National Category
Computer Sciences
Identifiers
URN: urn:nbn:se:liu:diva-197803DOI: 10.1038/s41597-023-02501-8ISI: 001095437900005PubMedID: 37709811OAI: oai:DiVA.org:liu-197803DiVA, id: diva2:1797501
Funder
Swedish e‐Science Research Center
Note

Funding: European Union; German Research Foundation (DFG) through the NFDI consortium FAIRmat [951786]; Open Access Publication Fund of Humboldt-Universitaet zu Berlin; RSCF [460197019]; Projekt DEAL;  [21-13-00419]

Available from: 2023-09-14 Created: 2023-09-14 Last updated: 2024-02-12

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Lambrix, Patrick
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  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
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  • Other locale
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