Active learning of linearly parametrized interatomic potentials
نویسندگان
چکیده
منابع مشابه
Machine Learning methods for interatomic potentials: application to boron carbide
Total energies of crystal structures can be calculated to high precision using quantumbased density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Boron carbide exhibits disorder in the distribution of boron and carbon atoms among the crystallographic sites. A cluster expansion of the DFT energy in a series of pairs, triplets, etc. ...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2017
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2017.08.031