18-Mar-2024, 15:41:10
---------------------------------------------------------
Traditional ML algorithm Performance
Dataset Size = 200
c term coefficient = 0.02777194830239965
bv term coefficient = 3.9795778156477635
ang term coefficient = 0.09839785026459281
***************
Training set
Set size = 120
R2 = 0.929
MAE = 0.123
RMSE = 0.157
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.157
***************
Validation set
Set size = 40
R2 = 0.930
MAE = 0.133
RMSE = 0.179
Mean Bias Error = -0.021
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.177
***************
Test set
Set size = 40
R2 = 0.813
MAE = 0.148
RMSE = 0.206
Mean Bias Error = -0.080
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.189
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.667 eV    (index=14)
