Year: 2022
Type: preprint
Abstract: 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 what features 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.
Source: arXiv (Cornell University)
Authors: Ghiringhelli, Luca M., Baldauf, Carsten, Bereau, Tristan, Brockhauser, Sandor, Carbogno, Christian, Chamanara, Javad, Cozzini, Stefano, Curtarolo, Stefano, Draxl, Claudia, Dwaraknath, Shyam, Fekete, Ádám, Kermode, James, Koch, Christoph T., Kühbach, Markus, Ladines, Alvin Noe, Lambrix, Patrick, Lenz-Himmer, Maja-Olivia, Levchenko, Sergey, Oliveira, Micael, Michalchuk, Adam, Miller, Ron, Onat, Berk, Pavone, Pasquale, Pizzi, Giovanni, Regler, Benjamin, Rignanese, Gian-Marco, Schaarschmidt, Jörg, Scheidgen, Markus, Schneidewind, Astrid, Sheveleva, Tatyana, Su, Chuanxun, Usvyat, Denis, Valsson, Omar, Wöll, Christof, Scheffler, Matthias
Institutions: Fritz Haber Institute of the Max Planck Society, Humboldt-Universität zu Berlin, University of Amsterdam, Technische Informationsbibliothek (TIB), AREA Science Park, Duke University, Lawrence Berkeley National Laboratory, University of Warwick, Linköping University, Max Planck Institute for the Structure and Dynamics of Matter, Federal Institute For Materials Research and Testing, Carleton University, Swedish e-Science Research Centre, UCLouvain, Karlsruhe Institute of Technology, Forschungszentrum Jülich, Heinz Maier-Leibnitz Zentrum, University of Science and Technology of China, CAS Key Laboratory of Quantum Information, USTC
Language: English
Subfield: Information Systems
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4281682263