Extracting Crystal Chemistry from Amorphous Carbon Structures
نویسندگان
چکیده
منابع مشابه
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 random structure searching and readily predicts several hitherto unknown carbon allotropes. Rema...
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ژورنال
عنوان ژورنال: ChemPhysChem
سال: 2017
ISSN: 1439-4235
DOI: 10.1002/cphc.201700151