fig6

Figure 6. Interpretable rule extraction and DFT benchmarking of candidate environments. (A) Comparison of pass rates between all structures and top-rule regions identified by SGD for binary and ternary candidates; (B and C) Descriptor-space maps showing enriched regions associated with positive-candidate formation in binary and ternary systems. The color represents pass rate, and the highlighted boundaries indicate the selected top-rule regions; (D) Parity plot comparing UMA-predicted and DFT-calculated *OCH₂CH₃ adsorption energies for representative candidate structures. The shaded region indicates ±0.10 eV; (E) Representative DFT-optimized adsorption structures for *OCH₂CH₃. DFT: Density functional theory; SGD: subgroup discovery; UMA: universal models for atom; MAE: mean absolute error; R²: coefficient of determination.