fig5

Figure 5. Correlation plots between ML model-predicted and DFT reference (“exact”) values of substitution energies (in eV/cell) of alloy systems for different datasets. (A) Nb alloys, (B) Nb_I-Nb₅Si₃ alloys, (C) Nb_II-Nb₅Si₃ alloys, (D) Si_I-Nb₅Si₃ alloys, (E) Si_II-Nb₅Si₃ alloys, (F) combined data set. Blue points are for the training and red points for the test set. Correlation coefficients are given on the plots (mean over 100 train-test splits). ML: Machine learning; DFT: density functional theory.