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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |