22-Mar-2024, 14:09:37
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
***************
Training set
Set size = 639
R2 = 0.972
MAE = 0.083
RMSE = 0.107
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.106
***************
Validation set
Set size = 213
R2 = 0.956
MAE = 0.092
RMSE = 0.126
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.126
***************
Test set
Set size = 70
R2 = 0.704
MAE = 0.108
RMSE = 0.197
Mean Bias Error = -0.011
Mean Absolute Percentage Error = 0.101
Error Standard Deviation = 0.197
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.60 eV    (index=13)
02) 29.vasp    Error: -0.60 eV    (index=21)
03) 42.vasp    Error: -0.60 eV    (index=36)
04) 50.vasp    Error: -0.60 eV    (index=45)
