18-Mar-2024, 16:22:29
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 182
Dataset Size = 800
***************
Training set
Set size = 480
R2 = 0.966
MAE = 0.088
RMSE = 0.114
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.112
***************
Validation set
Set size = 160
R2 = 0.940
MAE = 0.097
RMSE = 0.147
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.147
***************
Test set
Set size = 160
R2 = 0.956
MAE = 0.104
RMSE = 0.142
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.141
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 365.vasp    Error: 0.59 eV    (index=68)
02) 625.vasp    Error: -0.63 eV    (index=123)
