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Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks
Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB(2) phases. We test the validity of this assumption by comparing simplified and fully atomistic machine-learning models for local environments in ZIFs. Our work addresses the central question to what extent chemi...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10513772/ https://www.ncbi.nlm.nih.gov/pubmed/37668310 http://dx.doi.org/10.1039/d3cc02265j |