18-Mar-2024, 15:41:40
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 86
Dataset Size = 300
***************
Training set
Set size = 180
R2 = 0.952
MAE = 0.106
RMSE = 0.137
Mean Bias Error = 0.030
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.133
***************
Validation set
Set size = 60
R2 = 0.916
MAE = 0.127
RMSE = 0.185
Mean Bias Error = 0.046
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.180
***************
Test set
Set size = 60
R2 = 0.936
MAE = 0.130
RMSE = 0.165
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.165
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.58 eV    (index=49)
