22-Mar-2024, 14:07:24
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
***************
Training set
Set size = 639
R2 = 0.964
MAE = 0.091
RMSE = 0.118
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.118
***************
Validation set
Set size = 213
R2 = 0.956
MAE = 0.101
RMSE = 0.134
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.134
***************
Test set
Set size = 21
R2 = 0.776
MAE = 0.699
RMSE = 0.932
Mean Bias Error = -0.436
Mean Absolute Percentage Error = 0.156
Error Standard Deviation = 0.823
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.51 eV    (index=6)
