18-Mar-2024, 16:45:44
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Traditional ML algorithm Performance
Dataset Size = 900
c term coefficient = 0.023798530505753476
bv term coefficient = 4.500460785507176
ang term coefficient = 0.10055015651938962
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Training set
Set size = 540
R2 = 0.926
MAE = 0.132
RMSE = 0.170
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.170
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Validation set
Set size = 180
R2 = 0.935
MAE = 0.122
RMSE = 0.155
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.155
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Test set
Set size = 180
R2 = 0.915
MAE = 0.134
RMSE = 0.170
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.170
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OUTLIERS (TEST SET)
01) 856.vasp    Error: -0.767 eV    (index=177)
