19-Mar-2024, 11:21:31
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 75
Dataset Size = 217
***************
Training set
Set size = 131
R2 = 0.910
MAE = 0.067
RMSE = 0.083
Mean Bias Error = 0.060
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.058
***************
Validation set
Set size = 43
R2 = 0.827
MAE = 0.080
RMSE = 0.155
Mean Bias Error = 0.029
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.152
***************
Test set
Set size = 43
R2 = 0.893
MAE = 0.058
RMSE = 0.075
Mean Bias Error = 0.046
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.059
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 36.vasp    Error: 0.19 eV    (index=30)
02) 65.vasp    Error: 0.19 eV    (index=36)
