Scientific Data (Sep 2023)
Shared metadata for data-centric materials science
- Luca M. Ghiringhelli,
- Carsten Baldauf,
- Tristan Bereau,
- Sandor Brockhauser,
- Christian Carbogno,
- Javad Chamanara,
- Stefano Cozzini,
- Stefano Curtarolo,
- Claudia Draxl,
- Shyam Dwaraknath,
- Ádám Fekete,
- James Kermode,
- Christoph T. Koch,
- Markus Kühbach,
- Alvin Noe Ladines,
- Patrick Lambrix,
- Maja-Olivia Himmer,
- Sergey V. Levchenko,
- Micael Oliveira,
- Adam Michalchuk,
- Ronald E. Miller,
- Berk Onat,
- Pasquale Pavone,
- Giovanni Pizzi,
- Benjamin Regler,
- Gian-Marco Rignanese,
- Jörg Schaarschmidt,
- Markus Scheidgen,
- Astrid Schneidewind,
- Tatyana Sheveleva,
- Chuanxun Su,
- Denis Usvyat,
- Omar Valsson,
- Christof Wöll,
- Matthias Scheffler
Affiliations
- Luca M. Ghiringhelli
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Carsten Baldauf
- Fritz-Haber-Institut of the Max-Planck-Gesellschaft
- Tristan Bereau
- Van’t Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam
- Sandor Brockhauser
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Christian Carbogno
- The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin
- Javad Chamanara
- TIB – Leibniz Information Centre for Science and Technology and University Library
- Stefano Cozzini
- AREA Science Park, località Padriciano
- Stefano Curtarolo
- Center for Autonomous Materials Design and Department of Mechanical Engineering and Materials Science, Duke University
- Claudia Draxl
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Shyam Dwaraknath
- Lawrence Berkeley National Laboratory
- Ádám Fekete
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- James Kermode
- Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick
- Christoph T. Koch
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Markus Kühbach
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Alvin Noe Ladines
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Patrick Lambrix
- Department of Computer and Information Science and The Swedish e-Science Research Centre, Linköping University
- Maja-Olivia Himmer
- The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin
- Sergey V. Levchenko
- Center for Energy Science and Technology, Skolkovo Institute of Science and Technology
- Micael Oliveira
- Max Planck Institute for the Structure and Dynamics of Matter
- Adam Michalchuk
- Federal Institute for Materials Research and Testing (BAM)
- Ronald E. Miller
- Department of Mechanical and Aerospace Engineering, Carleton University
- Berk Onat
- Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick
- Pasquale Pavone
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Giovanni Pizzi
- Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Benjamin Regler
- The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin
- Gian-Marco Rignanese
- Institute of Condensed Matter and Nanosciences (IMCN), UCLouvain
- Jörg Schaarschmidt
- Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen
- Markus Scheidgen
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- Astrid Schneidewind
- Jülich Center for Neutron Science at MLZ, Forschungszentrum Jülich GmbH
- Tatyana Sheveleva
- TIB – Leibniz Information Centre for Science and Technology and University Library
- Chuanxun Su
- CAS Key Laboratory of Quantum Information, University of Science and Technology of China
- Denis Usvyat
- Chemistry Department, Humboldt-Universität zu Berlin
- Omar Valsson
- Department of Chemistry, University of North Texas
- Christof Wöll
- Institute of Functional Interfaces, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen
- Matthias Scheffler
- Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin
- DOI
- https://doi.org/10.1038/s41597-023-02501-8
- Journal volume & issue
-
Vol. 10,
no. 1
pp. 1 – 18
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 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.
