22-Mar-2024, 14:07:25
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
***************
Training set
Set size = 639
R2 = 0.967
MAE = 0.089
RMSE = 0.116
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
***************
Validation set
Set size = 213
R2 = 0.955
MAE = 0.096
RMSE = 0.125
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
***************
Test set
Set size = 21
R2 = 0.674
MAE = 0.855
RMSE = 1.123
Mean Bias Error = -0.672
Mean Absolute Percentage Error = 0.185
Error Standard Deviation = 0.900
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 14.vasp    Error: -3.01 eV    (index=6)
