fig4

Figure 4. Performance comparison of different machine learning models and the IGNN model on the test dataset. (A and B) Comparison of model performance, illustrating the R² and RMSE values of different models; (C-F) Scatter plots of predicted values vs. calculated values by DFT. Dots of different colors represent various crystal structure types, with the gray diagonal line indicating perfect agreement between predicted values and calculated values by DFT. IGNN: Intermetallics graph neural network; R²: the coefficient of determination; RMSE: root mean square error; DFT: density functional theory.