18-Mar-2024, 15:55:16
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 75
Dataset Size = 500
***************
Training set
Set size = 300
R2 = 0.963
MAE = 0.099
RMSE = 0.128
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.128
***************
Validation set
Set size = 100
R2 = 0.935
MAE = 0.120
RMSE = 0.157
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.157
***************
Test set
Set size = 100
R2 = 0.938
MAE = 0.113
RMSE = 0.139
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.139
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 127.vasp    Error: 0.44 eV    (index=17)
