19-Mar-2024, 10:42:54
---------------------------------------------------------
GNN TRAINING AND PERFORMANCE
Best epoch: 105
Dataset Size = 1000
***************
Training set
Set size = 600
R2 = 0.967
MAE = 0.086
RMSE = 0.111
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.110
***************
Validation set
Set size = 200
R2 = 0.964
MAE = 0.095
RMSE = 0.127
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.127
***************
Test set
Set size = 200
R2 = 0.955
MAE = 0.096
RMSE = 0.124
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.123
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 559.vasp    Error: 0.37 eV    (index=111)
02) 561.vasp    Error: 0.46 eV    (index=112)
