How to represent crystal structures for machine learning: towards fast prediction of electronic properties

Abstract

K.T. Schütt, ∗ H. Glawe, ∗ F. Brockherde, 2 A. Sanna, K.R. Müller, 3, † and E.K.U. Gross † Machine Learning Group, Technische Universität Berlin, Marchstr. 23, 10587 Berlin, Germany Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle, Germany Department of Brain and Cognitive Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul 136… (More)

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