18-Mar-2024, 15:38:25
---------------------------------------------------------
Traditional ML algorithm Performance
Dataset Size = 100
c term coefficient = 0.029647679475855174
bv term coefficient = 3.888354976613736
ang term coefficient = 0.08073648778593094
***************
Training set
Set size = 60
R2 = 0.911
MAE = 0.115
RMSE = 0.148
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.148
***************
Validation set
Set size = 20
R2 = 0.891
MAE = 0.142
RMSE = 0.182
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.181
***************
Test set
Set size = 20
R2 = 0.826
MAE = 0.149
RMSE = 0.211
Mean Bias Error = -0.058
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.203
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.655 eV    (index=14)
