18-Mar-2024, 16:29:24
---------------------------------------------------------
Traditional ML algorithm Performance
Dataset Size = 800
c term coefficient = 0.02699020261263682
bv term coefficient = 4.13196548520141
ang term coefficient = 0.10288917818145168
***************
Training set
Set size = 480
R2 = 0.936
MAE = 0.127
RMSE = 0.164
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.164
***************
Validation set
Set size = 160
R2 = 0.931
MAE = 0.128
RMSE = 0.157
Mean Bias Error = 0.023
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.156
***************
Test set
Set size = 160
R2 = 0.902
MAE = 0.140
RMSE = 0.184
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.183
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.654 eV    (index=14)
02) 265.vasp    Error: -0.615 eV    (index=43)
03) 712.vasp    Error: -0.569 eV    (index=149)
