SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 95: Focus Session: Making Experimental Data F.A.I.R. – New Concepts for Research Data Management II (joint session O/TT)
O 95.6: Talk
Friday, March 31, 2023, 11:00–11:15, WIL A317
FAIR Data Infrastructure for Computation: Classical Simulations and Multiscale Modeling — •Joseph F. Rudzinski1, 2, José M. Pizarro1, Nathan Daelman1, Luca M. Ghiringhelli1, Karsten Reuter3, Kurt Kremer2, Silvana Botti4, and Claudia Draxl1 — 1Institut für Physik, Humboldt-Universität zu Berlin — 2Max-Planck-Institut für Polymer Forschung, Mainz — 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin — 4Institut für Festkörpertheorie und Optik, Friedrich-Schiller-Universität Jena
The emergence of the (big-)data-centric techniques as a fundamental paradigm of science calls for the development of infrastructure for ensuring FAIR---findable, accessible, interoperable, reusable---data management. The FAIRmat consortium aims to build extensive infrastructure for a wide variety of materials-science data, including soft matter simulations [1], by expanding upon the success of the NOMAD Laboratory---a repository for atomistic calculations in materials science [2]. Both the large volume and heterogeneous nature of classical molecular-dynamics simulation data presents a number of distinct challenges. In this talk, we present FAIRmat's progress in developing infrastructure for molecular-dynamics simulations, including metadata for molecular topologies and tools for workflow management. We will also discuss the need for standardization of metadata schemas and ontologies within the community, and planned collaborations with other open science initiatives and software developers.
[1] Scheffler, M. et al. Nature 2022, 604, 635-642.
[2] Draxl, C.; Scheffler, M. JPhys Materials 2019, 2, 036001.