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Extracting Crystal Chemistry from Amorphous Carbon Structures
Carbon allotropes have been explored intensively by ab initio crystal structure prediction, but such methods are limited by the large computational cost of the underlying density functional theory (DFT). Here we show that a novel class of machine‐learning‐based interatomic potentials can be used for...
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| Опубликовано в: : | Chemphyschem |
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| Главные авторы: | , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
John Wiley and Sons Inc.
2017
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5413819/ https://ncbi.nlm.nih.gov/pubmed/28271606 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cphc.201700151 |
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