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Regensburg 2025 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 18: SYMD contributed

MM 18.10: Vortrag

Mittwoch, 19. März 2025, 12:45–13:00, H23

Workflow Utilities within the NOMAD Infrastructure: Lowering the Barrier to FAIR Data Management for Computational Materials Science — •J.F. Rudzinski1, E. Boydas1, N. Daelman1, B. Mohr1, J.M. Pizarro1, T. Bereau2, C. Draxl1, L.M. Ghiringhelli3, M. Girard4, D. Usvyat5, R. Valenti6, and S. Botti71CSMB, HU Berlin — 2ITP, Heidelberg Uni. — 3Dept. of Mater. Sci. and Eng., FAU Erlangen — 4Max Planck Inst. for Poly. Res., Mainz — 5Inst. für Chem., HU Berlin — 6Inst. für Theor. Phys., GU Frankfurt/M — 7RC-FEMS, Ruhr Uni. Bochum

NOMAD [nomad-lab.eu] [1] is an open-source, community-driven data infrastructure, focusing on materials science data. The NOMAD software can automatically extract data from the output of over 60 simulation codes, has been extensively expanded to support advanced many-body calculations and classical molecular dynamics simulations, and allows straightforward specialization via a rapidly developing plugin-based ecosystem. Both standardized and custom complex simulation workflows not only streamline data provenance and analysis but also facilitate the curation of AI-ready datasets. This contribution will focus on recently developed workflow functionalities and utilities within the NOMAD infrastructure. These advances enable highthroughput interfacing with the NOMAD repository, opening improved discovery pipelines by leveraging the benefits of NOMAD’s comprehensive and FAIR-compliant data management system [2].

[1] Scheidgen, M. et al., JOSS 8, 5388 (2023).

[2] Scheffler, M. et al., Nature 604, 635-642 (2022).

Keywords: FAIR data; AI-ready data; highthroughput; workflows; materials science simulations

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