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Title:

Global property prediction: A benchmark study on open source, perovskite-like datasets

Document type:
Zeitschriftenaufsatz
Author(s):
Mayr, F.; Gagliardi, A.
Abstract:
Screening combinatorial space for novel materials - such as perovskite-like ones for photovoltaics - has resulted in a high amount of simulated high-troughput data and analysis thereof. This study proposes a comprehensive comparison of structural-fingerprint based machine-learning models on seven open-source databases of perovskite-like materials to predict bandgaps and energies. It shows that none of the given methods are able to capture arbitrary databases evenly, while underlining that common...     »
Keywords:
Materials Science (cond-mat.mtrl-sci); Data Analysis, Statistics and Probability (physics.data-an)
Journal title:
arXiv:2010.10174v1 [cond-mat.mtrl-sci] 20 Oct 2020-10
Year:
2020
Year / month:
2020-10
Quarter:
4. Quartal
Month:
Oct
Pages contribution:
1-26
Language:
en
WWW:
https://arxiv.org/abs/2010.10174
Publisher:
Cornell University
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