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physics.chem-ph2016
Energetics of the AK13 Semi-Local Kohn-Sham Exchange Energy Functional
A. Lindmaa, R. Armiento
The recent non-empirical semi-local exchange functional of Armiento and Kümmel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theor…
physics.chem-ph2015★ 20 cited
Crystal Structure Representations for Machine Learning Models of Formation Energies
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld +1
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization e…