Table 4 Lowest interaction energies and Mean Square Error (MSE) results of a single TpBD-FF COF layer 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

 

(10 samples)

(1 samples)

[%]

 

[eV]

[eV]

 

Lowest energy

−6.44

−8.00

22.10

Model cross-validation MSE

3.75

0.73

413.70

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