18-Mar-2024, 16:05:03
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 122
Dataset Size = 700
***************
Training set
Set size = 420
R2 = 0.966
MAE = 0.091
RMSE = 0.118
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.118
***************
Validation set
Set size = 140
R2 = 0.938
MAE = 0.112
RMSE = 0.151
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.151
***************
Test set
Set size = 140
R2 = 0.955
MAE = 0.101
RMSE = 0.137
Mean Bias Error = -0.011
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.136
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 1049.vasp    Error: 0.41 eV    (index=15)
02) 277.vasp    Error: -0.54 eV    (index=60)
