Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials

Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials

Abstract The discovery of multicomponent inorganic compounds can provide direct solutions to scientific and engineering challenges, yet the vast uncharted material space dwarfs synthesis throughput. While the crystal structure prediction (CSP) may mitigate this frustration, the exponential complexit...

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Bibliographic Details
Main Authors: Sungwoo Kang, Wonseok Jeong, Changho Hong, Seungwoo Hwang, Youngchae Yoon, Seungwu Han
Format: Article
Language:English
Published: Nature Portfolio 2022-05-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-022-00792-w

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https://doi.org/10.1038/s41524-022-00792-w

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