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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Modeling and Simulation of Soft Matter III

CPP 23.1: Vortrag

Mittwoch, 20. März 2024, 09:30–09:45, H 0107

FAIR Data Management for Soft Matter Simulations using NOMAD — •Joseph F. Rudzinski¹, José M. Pizarro¹, Nathan Daelman¹, Luca M. Ghiringhelli², and Silvana Botti³ — ¹Institut für Physik und IRIS-Adlershof, Humboldt-Universität zu Berlin, Berlin — ²Department of Materials Science and Engineering, Friedrich-Alexander-Universität, Erlangen-Nürnberg — ³RC-FEMS and Faculty of Physics, Ruhr University Bochum, Bochum

NOMAD [nomad-lab.eu][1, 2] is an open-source data infrastructure for materials science data. NOMAD already supports an array of computational codes and techniques, with over 60 parsers that automatically extract essential (meta)data from the raw output of standard calculations. Traditionally, the NOMAD repository has focused on contributions from DFT calculations, accumulating over 12.5 million such entries. More recently, this framework has been expanded considerably, now supporting classical molecular dynamics simulations, as well as complex simulation workflows. In this context, a variety of new features have been implemented into NOMAD, including a schema for defining molecular topologies and system hierarchies. In this talk, I will introduce NOMAD in the context of soft matter simulations, demonstrating some basic functionalities and its potential for improving the data management standards within the classical simulation community through its adherence to the FAIR principles (Findability, Accessibility, Interoperability, Reusability).

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

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

Keywords: FAIR data; data management; workflow; molecular simulations; molecular dynamics