TY  - JOUR
AU  - Ghiringhelli, Luca M.
AU  - Baldauf, Carsten
AU  - Bereau, Tristan
AU  - Brockhauser, Sandor
AU  - Carbogno, Christian
AU  - Chamanara, Javad
AU  - Cozzini, Stefano
AU  - Curtarolo, Stefano
AU  - Draxl, Claudia
AU  - Dwaraknath, Shyam
AU  - Fekete, Ádám
AU  - Kermode, James
AU  - Koch, Christoph T.
AU  - Kühbach, Markus
AU  - Ladines, Alvin Noe
AU  - Lambrix, Patrick
AU  - Himmer, Maja-Olivia
AU  - Levchenko, Sergey V.
AU  - Oliveira, Micael
AU  - Michalchuk, Adam
AU  - Miller, Ronald E.
AU  - Onat, Berk
AU  - Pavone, Pasquale
AU  - Pizzi, Giovanni
AU  - Regler, Benjamin
AU  - Rignanese, Gian-Marco
AU  - Schaarschmidt, Jörg
AU  - Scheidgen, Markus
AU  - Schneidewind, Astrid
AU  - Sheveleva, Tatyana
AU  - Su, Chuanxun
AU  - Usvyat, Denis
AU  - Valsson, Omar
AU  - Wöll, Christof
AU  - Scheffler, Matthias
TI  - Shared metadata for data-centric materials science
JO  - Scientific data
VL  - 10
IS  - 1
SN  - 2052-4436
CY  - London
PB  - Nature Publ. Group
M1  - FZJ-2023-03524
SP  - 626
PY  - 2023
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 37709811
UR  - <Go to ISI:>//WOS:001095437900005
DO  - DOI:10.1038/s41597-023-02501-8
UR  - https://juser.fz-juelich.de/record/1014984
ER  -