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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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| Publicado en: | Chemphyschem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
John Wiley and Sons Inc.
2017
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| Assuntos: | |
| Acceso en liña: | 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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