Figure 3.

Performance evaluation and model prediction. (a) The RMSE and R² of training and validation set with the change of number of estimators. (b) Comparison of DFT training data or experimental data with RFR model predictions for d_ij. Blue circles represent the training and validation data; red squares represent the test data and the y axis is the calculated value; black squares represent the test data and the y axis is the experimental value. The error is less as the point approaching the green line (y = x).