Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 6: Focus Session: Materials Discovery I – Material informatics
FM 6.4: Vortrag
Dienstag, 10. März 2026, 10:30–10:45, BEY/0138
Research data management for high-throughput DFT calculations using NOMAD Oasis — •Vikrant Chaudhary1,2, Fu Li2, Yue Zhao2, Joseph F. Rudzinski1, Nathan Daelman1, and Hongbin Zhang2 — 1Physics Department and CSMB, Humboldt-Universität zu Berlin, Germany — 2Institute of Materials Science, Technical University of Darmstadt, Darmstadt, Germany
NOMAD Oasis is an open-source, locally installable version of the central NOMAD software [nomad-lab.eu] [1]. Importantly, it allows users to add custom extensions such as data schemas and workflows. In this work, we showcase two representative cases implemented in our local NOMAD Oasis: (I) high-throughput spin Hall conductivity calculations for 4486 2D materials [2], and (II) medium-throughput bulk-photovoltaic effect in 549 experimentally available two-dimensional hybrid perovskites. In both cases, data generation relies on complex computational workflows involving multiple software packages, including VASP, Wannier90, and WannierBerri. We implement a customized parser for Wannier90, and a locally developed parser for WannierBerri, with the resulting data organized based on NOMAD’s built-in workflow functionalities. These examples show how NOMAD Oasis can simplify large-scale computational data management with custom parsers, automated workflows, unrestricted storage and uploads, and enhanced privacy. It also ensures compliance with the FAIR principles, making data Findable, Accessible, Interoperable, and Reusable.
[1] M. Scheidgen et al., JOSS 8, 5388 (2023).
[2] Li, F. et al., arXiv:2509.13204 (2025).
Keywords: High-throughput; Spin Hall conductivity; Bulk-photovoltaic effect; 2D materials; Research data management