Physics-Guided Descriptors for Prediction of Structural Polymorphs

[Image: see text] We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal structures utilizing the distortion modes and...

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Detalles Bibliográficos
Autores principales: Grosso, Bastien F., Spaldin, Nicola A., Tehrani, Aria Mansouri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9376952/
https://www.ncbi.nlm.nih.gov/pubmed/35921428
http://dx.doi.org/10.1021/acs.jpclett.2c01876

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9376952/
https://www.ncbi.nlm.nih.gov/pubmed/35921428
http://dx.doi.org/10.1021/acs.jpclett.2c01876

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