19-Mar-2024, 10:58:22
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 205
Dataset Size = 1000
***************
Training set
Set size = 600
R2 = 0.968
MAE = 0.087
RMSE = 0.112
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.112
***************
Validation set
Set size = 200
R2 = 0.957
MAE = 0.095
RMSE = 0.122
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
***************
Test set
Set size = 200
R2 = 0.946
MAE = 0.098
RMSE = 0.142
Mean Bias Error = 0.012
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.141
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.66 eV    (index=21)
02) 163.vasp    Error: 0.80 eV    (index=28)
