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New publication

Impact Article in the MRS Bulletin October 2022

The paper Similarity of materials and data‑quality assessment by fingerprinting by Martin Kuban, Šimon Gabaj, Wahib Aggoune, Cecilia Vona, Santiago Rigamonti and Claudia Draxl appeared in the October 2022 MRS Bulletin.

Identifying similar materials (i.e., those sharing a certain property or feature) requires interoperable data of high quality. It also requires means to measure similarity. We demonstrate how a spectral fingerprint as a descriptor, combined with a similarity metric, can be used for establishing quantitative relationships between materials data, thereby serving multiple purposes. This concerns, for instance, the identification of materials exhibiting electronic properties similar to a chosen one. The same approach can be used for assessing uncertainty in data that potentially come from different sources. Selected examples show how to quantify differences between measured optical spectra or the impact of methodology and computational parameters on calculated properties, like the density of states or excitonic spectra. Moreover, combining the same fingerprint with a clustering approach allows us to explore materials spaces in view of finding (un)expected trends or patterns. In all cases, we provide physical reasoning behind the findings of the automatized assessment of data.

published on 19.09.2022
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