The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning
作者： Timothy L. Fletcher , Shaun M. Kandathil , Paul L. A. Popelier
DOI: 10.1007/S00214-014-1499-0
关键词:
摘要: … In other words, there was no need to use the atomic virial theorem anymore, and atomic energies could now be calculated for any molecular configuration (not confined to stationary …
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