18-Mar-2024, 16:26:54
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 136
Dataset Size = 800
***************
Training set
Set size = 480
R2 = 0.966
MAE = 0.088
RMSE = 0.117
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.117
***************
Validation set
Set size = 160
R2 = 0.960
MAE = 0.095
RMSE = 0.124
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.124
***************
Test set
Set size = 160
R2 = 0.932
MAE = 0.106
RMSE = 0.157
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.156
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.51 eV    (index=21)
02) 163.vasp    Error: 1.14 eV    (index=28)
