As shown in Figure , the error distributions for all three SQM methods are centered around zero, indicating the absence of significant systematic errors. However, the MAEs for AM1, PM3, and GFN2-xTB were 13.02, 10.87, and 8.08 kcal/mol, respectively, indicating a broad error distribution and suggesting that activation energies calculated with these SQM methods may be associated with considerable error (Table ). Despite this, GFN2-xTB demonstrated the lowest MAE, which is consistent with its reputation for having robust parameterization. Based on these findings, GFN2-xTB was selected to generate the low-level data used in subsequent analyses, as it provides the most accurate results among the methods evaluated. Further discussion on how the accuracy of SQM data influences the final model performance is available in the Supporting Information (Table ).