Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 1: Tutorial: How to Use NOMAD’s Workflow Utilities to Improve Data Management and Facilitate Discovery in Materials Science (joint session O/TUT)

Sonntag, 16. März 2025, 16:00–18:00, H3

NOMAD (nomad-lab.eu) [1] is an open-source, community-driven data infrastructure, that supports automated (meta)data extraction from a wide range of simulations, including ab initio and advanced many-body calculations as well as molecular dynamics simulations. NOMAD allows users to store both standardized and custom complex simulation workflows, which not only streamlines data provenance and analysis but also facilitates the curation of AI-ready datasets. This tutorial will focus on recently developed workflow functionalities and utilities within the NOMAD infrastructure. These advances enable high-throughput 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).

	16:00	O 1.1	Tutorium: FAIR-data management with the NOMAD infrastructure: Core functionalities — •Joseph F. Rudzinski
	16:30	O 1.2	Tutorium: Using NOMAD’s API for project management — •Nathan Daelman
	17:00	O 1.3	Tutorium: Creating custom entries in NOMAD using yaml schema and ELN integration — •Andrea Albino
	17:30	O 1.4	Tutorium: Creating custom workflow entries in NOMAD to link multiple uploads — •Bernadette Mohr