Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species
نویسندگان
چکیده
منابع مشابه
Comment on "Fast and accurate modeling of molecular atomization energies with machine learning".
In a recent Letter [1], the authors construct a machine learning (ML) model of molecular atomization energies, which they compare to bond counting (BC) and the PM6 semiempirical method [2]. However, their ML model was trained and tested on density functional theory (DFT) energies while BC and PM6 are fit to standard enthalpies. For fair comparison, bond energies are refit to DFT data and PM6 is...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.96.014112