18-Mar-2024, 16:11:36
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 205
Dataset Size = 700
***************
Training set
Set size = 420
R2 = 0.968
MAE = 0.089
RMSE = 0.115
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.114
***************
Validation set
Set size = 140
R2 = 0.963
MAE = 0.090
RMSE = 0.120
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.120
***************
Test set
Set size = 140
R2 = 0.937
MAE = 0.103
RMSE = 0.155
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.155
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.61 eV    (index=21)
02) 163.vasp    Error: 0.93 eV    (index=28)
03) 579.vasp    Error: 0.49 eV    (index=114)
