22-Mar-2024, 14:07:29
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
***************
Training set
Set size = 639
R2 = 0.970
MAE = 0.080
RMSE = 0.105
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.105
***************
Validation set
Set size = 213
R2 = 0.962
MAE = 0.089
RMSE = 0.114
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.114
***************
Test set
Set size = 21
R2 = 0.639
MAE = 0.888
RMSE = 1.183
Mean Bias Error = -0.650
Mean Absolute Percentage Error = 0.189
Error Standard Deviation = 0.989
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 14.vasp    Error: -3.39 eV    (index=6)
