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AKPIK: Arbeitskreis Physik, moderne Informationstechnologie und Künstliche Intelligenz
AKPIK 3: AKPIK Postersession
AKPIK 3.5: Poster
Donnerstag, 30. September 2021, 13:30–15:30, P
Making computational materials science data FAIR — •Jens Bröder1,2, Volker Hofmann1,2, Daniel Wortmann3, Stefan Blügel3, and Stefan Sandfeld1,2 — 1Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany — 2Helmholtz Metadata Collaboration, Hub Information — 3Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany
For research data to be reusable by scientists or machines, the gathered research data and metadata should comply with the so-called "FAIR principles", i.e. it should be findable, accessible, interoperable, and reusable [1], a task which is not straightforward. In computational materials science, workflows often encompass many different simulation steps. The enrichment of data with detailed metadata is often only feasible close to the data creation process. Therefore, designated software, workflows, tools and standards will be needed throughout the community. Using an exemplary research project, we show in detail how to reconcile data from simulations with FAIR principles. The project contains data from a high-throughput simulation performed with the program FLEUR (www.flapw.de) using the AiiDA framework (https://aiida.net) on over 5000 different materials. All data and software is openly available and FAIR through the materialscloud archive [2]. We also discuss challenges for the domain of material science and how the Helmholtz Metadata Collaboration (HMC) tries to address these issues. [1] Wilkinson, M.D.et al. Sci Data 3, 160018 (2016) [2] L. Talirz et al., Sci Data 7, 299 (2020)