Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

DY: Fachverband Dynamik und Statistische Physik

DY 38: Focus Session: Innovations in Research Software Engineering (joint session BP/DY)

DY 38.5: Vortrag

Donnerstag, 20. März 2025, 16:15–16:30, H44

FAIR Data Management for Soft Matter Simulations using NOMAD — •Bernadette Mohr¹, Esma Boydas¹, Nathan Daelman¹, José M. Pizarro¹, Tristan Bereau³, Claudia Draxl¹, Luca M. Ghiringhelli⁴, Martin Girard², Denis Usvyat⁶, Roser Valentí⁷, Silvana Botti⁵, and Joseph F. Rudzinski^1,2 — ¹CSMB, HU Berlin — ²MPIP Mainz — ³ITP, Heidelberg Uni. — ⁴Dept. of Mater. Sci. and Eng., FAU Erlangen — ⁵RC-FEMS and Faculty of Physics, RUB Bochum — ⁶Inst. für Chem., HU Berlin — ⁷ITP, GU FfM

NOMAD [nomad-lab.eu][1, 2] is an open-source, community-driven data infrastructure designed to facilitate FAIR data management in materials science. Currently, it supports over 60 computational codes and encompasses DFT, classical MD, and many-body methods. This contribution will focus on recent developments, following modern software practices, to enhance NOMAD's applicability to soft matter and biological systems, including support for coarse-grained representations and advanced workflows such as free energy calculations. Combined with a schema for representing force fields, molecular topologies, and hierarchical system structures, NOMAD tracks data provenance and streamlines data analysis and the creation of AI-ready datasets. The NOMAD framework meets the classical simulation community's needs for improved data management standards and provides a foundation for building a cohesive, interconnected scientific data ecosystem. [1] Scheidgen, M. et al., JOSS 8, 5388 (2023).

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

Keywords: FAIR data; computational soft matter; free energy calculations; biological systems; multiscale modeling