Table 3 Lowest interaction energies and Mean Square Error (MSE) results of the (ZnO)78 clusters as determined by the Monte Carlo (MC) sampling approach and their comparison with the AUGUR pipeline

From: AUGUR, a flexible and efficient optimization algorithm for identification of optimal adsorption sites

 

Monte Carlo

AUGUR

Improvement

 

(19 samples)

(13 samples)

[%]

 

[eV]

[eV]

 

Lowest energy

− 0.81

− 0.90

11.30

Model cross-validation MSE

1.77

0.63

180.10

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