A machine learning approach based on the artificial neural network (ANN) is applied for the configuration problem in solids. The proposed method provides a direct mapping from configuration vectors to energies. The benchmark conducted for the M1 phase of Mo–V–Te–Nb oxide showed that only a fraction of configurations needs to be calculated, thus the computational burden significantly decreased, by a factor of 20–50, with R2 = 0.96 and MAD = 0.12 eV. It is shown that ANN can also handle the effects of geometry relaxation when properly trained, resulting in R2 = 0.95 and MAD = 0.13 eV.
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Research Article| February 08 2017
Artificial neural network for the configuration problem in solids
Hyunjun Ji, Yousung Jung; Artificial neural network for the configuration problem in solids. J. Chem. Phys. 14 February 2017; 146 (6): 064103. https://doi.org/10.1063/1.4974928
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