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. 2022 Mar 1;9(12):2106043. doi: 10.1002/advs.202106043

Figure 8.

Figure 8

a) Schematic of the algorithm. b) Mean absolute error σ in the predicted energies of O* on the Rh(1‐x)Aux single crystal surfaces as a function of the number of used training data that equals the number of basis sets in the calculation. c–e) Predicted binding energies of (c) N*, (d) O*, and (e) NO* on Rh(1‐x)Aux single crystals and nanoparticles as a function of those obtained by DFT. R2 refers to the coefficient of determination. f) Predicted formation energies of Rh(1‐x)Aux single crystals and nanoparticles from the pure Rh and Au bulks as a function of those obtained by DFT. Reproduced with permission.[ 113b ] Copyright 2017, American Chemical Society.