Berlin 2024 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 17: Poster Ib
MM 17.4: Poster
Montag, 18. März 2024, 18:30–20:30, Poster F
Interoperable data workflows: A case study on non-vdW 2D systems — •Mani Lokamani1, Gregor Michalicek2, Daniel Wortmann2, Stefan Blügel2, and Rico Friedrich1,3,4 — 1Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 2Forschungszentrum Jülich — 3TU Dresden — 4Duke University, Durham, USA
Interoperability and compatibility of research data and workflows from different, complementary simulation ecosystems are the key enabler for data-driven materials design. Two such simulation environments are (i) AFLOW [1], with its standardized workflows that generate huge amounts of compatible data, and (ii) AiiDA [2], which provides a customizable workflow that is often employed for dedicated projects by interfacing with several different ab initio programs.
Here, we aim at exploring the transferability and interoperability of data and workflows between the two frameworks.
As a case study, we focus on the emerging class of non-van der Waals 2D materials, which have attracted considerable interest in recent years due to their unique electronic and magnetic properties [3].
In the first step, metadata are retrieved using AFLOW.
Then, the extracted parameters are adapted with an AiiDA-plugin for accurate electronic structure calculations using the full-potential all-electron code FLEUR [4] within AiiDA.
We acknowledge support from the Helmholtz HIDA trainee network.
[1] C. Oses et al., Comput. Mater. Sci. 217, 111889 (2023).
[2] G. Pizzi et al., Comput. Mater. Sci. 111, 218 (2016).
[3] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[4] The FLEUR project: https://www.flapw.de.
Keywords: complex workflows; AFLOW; AiiDA-FLEUR; High-throughput data screening; non-vdW 2D systems