Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors

15 May 2019Peter Bjørn JørgensenEstefanía Garijo del RíoMikkel N. SchmidtKarsten Wedel Jacobsen

Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for the investigated material space... (read more)

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