Shared metadata for data-centric materials science

Sci Data 10 (2023)

Author

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

Published

2023-09-14

Doi

10.1038/s41597-023-02501-8

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.

 @article{Ghiringhelli_2023, title={Shared metadata for data-centric materials science}, volume={10}, ISSN={2052-4463}, url={http://dx.doi.org/10.1038/s41597-023-02501-8}, DOI={10.1038/s41597-023-02501-8}, number={1}, journal={Scientific Data}, publisher={Springer Science and Business Media LLC}, author={Ghiringhelli, Luca M. and Baldauf, Carsten and Bereau, Tristan and Brockhauser, Sandor and Carbogno, Christian and Chamanara, Javad and Cozzini, Stefano and Curtarolo, Stefano and Draxl, Claudia and Dwaraknath, Shyam and Fekete, Ádám and Kermode, James and Koch, Christoph T. and Kühbach, Markus and Ladines, Alvin Noe and Lambrix, Patrick and Himmer, Maja-Olivia and Levchenko, Sergey V. and Oliveira, Micael and Michalchuk, Adam and Miller, Ronald E. and Onat, Berk and Pavone, Pasquale and Pizzi, Giovanni and Regler, Benjamin and Rignanese, Gian-Marco and Schaarschmidt, Jörg and Scheidgen, Markus and Schneidewind, Astrid and Sheveleva, Tatyana and Su, Chuanxun and Usvyat, Denis and Valsson, Omar and Wöll, Christof and Scheffler, Matthias}, year={2023}, month=sep }

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