fig8
From: N-heterocyclic carbene coordinated single atom catalysts on C2N for enhanced nitrogen reduction
Figure 8. (A-C) Comparison of DFT-calculated ΔG values with those predicted by three ML algorithms; (D) Average R2 and MAE scores from 5-fold cross-validation for three ML models. DFT: Density functional theory; ML: Machine learning; MAE: Mean absolute error.
