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Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials
[Image: see text] Machine learning potentials (MLPs) capable of accurately describing complex ab initio potential energy surfaces (PESs) have revolutionized the field of multiscale atomistic modeling. In this work, using an extensive density functional theory (DFT) data set (denoted as Si-ZEO22) con...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9885523/ https://www.ncbi.nlm.nih.gov/pubmed/36733763 http://dx.doi.org/10.1021/acs.jpcc.2c08429 |