19-Mar-2024, 11:02:32
---------------------------------------------------------
Traditional ML algorithm Performance
Dataset Size = 1000
c term coefficient = 0.024150480523804474
bv term coefficient = 4.605116871125049
ang term coefficient = 0.09864654870352216
***************
Training set
Set size = 600
R2 = 0.928
MAE = 0.131
RMSE = 0.169
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.169
***************
Validation set
Set size = 200
R2 = 0.929
MAE = 0.129
RMSE = 0.158
Mean Bias Error = 0.018
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.157
***************
Test set
Set size = 200
R2 = 0.924
MAE = 0.133
RMSE = 0.168
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.168
---------------------------------------------------------
OUTLIERS (TEST SET)
01) 856.vasp    Error: -0.764 eV    (index=177)
