Shared metadata for data-centric materials science

Sci Data 10 (2023)

Ghiringhelli, Baldauf, Bereau, Brockhauser, Carbogno, Chamanara, Cozzini, Curtarolo, Draxl, Dwaraknath, Fekete, Kermode, Koch, Kühbach, Ladines, Lambrix, Himmer, Levchenko, Oliveira, Michalchuk, Miller, Onat, Pavone, Pizzi, Regler, Rignanese, Schaarschmidt, Scheidgen, Schneidewind, Sheveleva, Su, Usvyat, Valsson, Wöll, Scheffler




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This paper presents an operative definition of metadata, and the features that a FAIR-compliant metadata schema should have, and proposes a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows.

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    doi = {10.1038/s41597-023-02501-8},
    url = {},
    year = 2023,
    month = {sep},
    publisher = {Springer Science and Business Media {LLC}},
    volume = {10},
    number = {1},
    author = {Luca M. Ghiringhelli and Carsten Baldauf and Tristan Bereau and Sandor Brockhauser and Christian Carbogno and Javad Chamanara and Stefano Cozzini and Stefano Curtarolo and Claudia Draxl and Shyam Dwaraknath and {\'{A}}d{\'{a}}m Fekete and James Kermode and Christoph T. Koch and Markus Kühbach and Alvin Noe Ladines and Patrick Lambrix and Maja-Olivia Himmer and Sergey V. Levchenko and Micael Oliveira and Adam Michalchuk and Ronald E. Miller and Berk Onat and Pasquale Pavone and Giovanni Pizzi and Benjamin Regler and Gian-Marco Rignanese and Jörg Schaarschmidt and Markus Scheidgen and Astrid Schneidewind and Tatyana Sheveleva and Chuanxun Su and Denis Usvyat and Omar Valsson and Christof Wöll and Matthias Scheffler},
    title = {Shared metadata for data-centric materials science},
    journal = {Scientific Data}
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