18-Mar-2024, 15:43:33
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 94
Dataset Size = 300
***************
Training set
Set size = 180
R2 = 0.949
MAE = 0.110
RMSE = 0.140
Mean Bias Error = 0.054
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.129
***************
Validation set
Set size = 60
R2 = 0.949
MAE = 0.119
RMSE = 0.147
Mean Bias Error = 0.032
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.143
***************
Test set
Set size = 60
R2 = 0.897
MAE = 0.133
RMSE = 0.205
Mean Bias Error = 0.064
Mean Absolute Percentage Error = 0.051
Error Standard Deviation = 0.195
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.65 eV    (index=21)
02) 163.vasp    Error: 0.96 eV    (index=28)
