Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

[Image: see text] The discovery of new materials in unexplored chemical spaces necessitates quick and accurate prediction of thermodynamic stability, often assessed using density functional theory (DFT), and efficient search strategies. Here, we develop a new approach to finding stable inorganic fun...

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Detalles Bibliográficos
Autores principales: Law, Jeffrey N., Pandey, Shubham, Gorai, Prashun, St. John, Peter C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9875372/
https://www.ncbi.nlm.nih.gov/pubmed/36711088
http://dx.doi.org/10.1021/jacsau.2c00540

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9875372/
https://www.ncbi.nlm.nih.gov/pubmed/36711088
http://dx.doi.org/10.1021/jacsau.2c00540

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