18-Mar-2024, 16:45:43
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Traditional ML algorithm Performance
Dataset Size = 900
c term coefficient = 0.026401908534008756
bv term coefficient = 4.273161089797989
ang term coefficient = 0.09621931712551303
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Training set
Set size = 540
R2 = 0.928
MAE = 0.130
RMSE = 0.168
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.168
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Validation set
Set size = 180
R2 = 0.936
MAE = 0.120
RMSE = 0.155
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.155
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Test set
Set size = 180
R2 = 0.905
MAE = 0.134
RMSE = 0.176
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.174
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.642 eV    (index=14)
02) 265.vasp    Error: -0.603 eV    (index=43)
03) 712.vasp    Error: -0.574 eV    (index=149)
