Figure 2 | Scientific Reports

Figure 2

From: Machine learning based prediction of lattice thermal conductivity for half-Heusler compounds using atomic information

Figure 2

Comparison between the lattice parameters predicted by DFT calculations and those predicted by: (a–c) the ML model of multiple linear regression and (d–f) the ML model of boosted decision tree regression. (a,d) and (b,e) are the results of ML using a combination of atomic radii (3 parameters) and atomic mass and atomic radius (6 parameters) as descriptors, respectively. The regression equations determined by multiple linear regression are shown at the bottom of figures (a,b). (c,f) Frequency of deviations between the calculated and predicted lattice parameters.

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