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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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| Publicat a: | Chemphyschem |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
John Wiley and Sons Inc.
2017
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| Matèries: | |
| Accés en línia: | 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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