22-Mar-2024, 14:07:30
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
***************
Training set
Set size = 639
R2 = 0.972
MAE = 0.082
RMSE = 0.104
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.104
***************
Validation set
Set size = 213
R2 = 0.964
MAE = 0.092
RMSE = 0.121
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.121
***************
Test set
Set size = 21
R2 = 0.754
MAE = 0.757
RMSE = 0.976
Mean Bias Error = -0.712
Mean Absolute Percentage Error = 0.172
Error Standard Deviation = 0.667
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.10 eV    (index=6)
