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Discovering Superhard B–N–O Compounds by Iterative Machine Learning and Evolutionary Structure Predictions
[Image: see text] We searched for new superhard B–N–O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from an evolutionary algorithm. We first used cohesive energy to evaluate the thermodynamic stability of varying B(x)N(y)O(z)...
| 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/PMC9219054/ https://www.ncbi.nlm.nih.gov/pubmed/35755336 http://dx.doi.org/10.1021/acsomega.2c01818 |