Regensburg 2022 – wissenschaftliches Programm

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SYNM: From Physics and Big Data to the Design of Novel Materials

SYNM 1: From Physics and Big Data to the Design of Novel Materials

SYNM 1.1: Hauptvortrag

Montag, 5. September 2022, 15:00–15:30, H1

How to tackle the "I" in FAIR? — •Claudia Draxl — Physics Department, Humboldt-Universität Berlin, Germany

Veracity, one of the 4V challenges of Big Data, is an issue for the FAIRness of materials-science results. This concerns in particular, the interoperability. On the computational side, the precision of different DFT codes was thoroughly investigated [1]. Later, it was demonstrated how ultimate precision for molecules and solids can been reached [2] and how different methodology impacts the results [3]. Also code-specific uncertainties coming from numerical settings were assessed [4]. More recently, we demonstrated [5] how a spectral fingerprint, combined with a similarity metric, can be used for establishing quantitative relationships between materials data. Besides the identification of electronically similar materials, this approach can be used for assessing uncertainty in data that potentially come from different sources. Various examples highlight how to quantify differences between measured optical spectra or the impact of methodology and computational parameters on calculated spectral properties. Moreover, combining our fingerprint with a clustering approach allows us to explore materials spaces in view of finding (un)expected trends or patterns [6].

[1] K. Lejaeghere et al., Science 351, aad3000 (2016). [2] A. Gulans et al., PRB 97, 161105(R) (2018). [3] A. Gulans and C. Draxl, https://arxiv.org/abs/2204.02751 [4] C. Carbogno, et al., npj Comput. Mater. 8, 69 (2022). [5] M. Kuban,et al., MRS Bulletin Impact (2022); https://arxiv.org/abs/2204.04056 [6] M. Kuban et al., https://arxiv.org/abs/2201.02187