Atomic descriptors generated from coordination polyhedra in crystal structures

Atomic descriptors generated from coordination polyhedra in crystal structures

We developed atomic descriptors from local crystal structures, which will facilitate researchers’ use of machine learning to predict the properties of inorganic materials via materials informatics. We applied singular value decomposition to the occurrence matrix of local coordination polyhedra in cr...

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Bibliographic Details
Main Authors: Yuki Inada, Yukari Katsura, Masaya Kumagai, Kaoru Kimura
Format: Article
Language:English
Published: Taylor & Francis Group 2021-01-01
Series:Science and Technology of Advanced Materials: Methods
Subjects:
materials informatics
machine learning
atomic descriptors
coordination polyhedra
formation energy prediction
band gap prediction
Online Access:http://dx.doi.org/10.1080/27660400.2021.1986359

Internet

http://dx.doi.org/10.1080/27660400.2021.1986359

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