18-Mar-2024, 16:29:24
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Traditional ML algorithm Performance
Dataset Size = 800
c term coefficient = 0.02690217081787101
bv term coefficient = 4.225480076551547
ang term coefficient = 0.09571455804634192
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Training set
Set size = 480
R2 = 0.933
MAE = 0.128
RMSE = 0.164
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.164
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Validation set
Set size = 160
R2 = 0.941
MAE = 0.118
RMSE = 0.153
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.153
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Test set
Set size = 160
R2 = 0.902
MAE = 0.140
RMSE = 0.184
Mean Bias Error = -0.028
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.182
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.652 eV    (index=14)
02) 265.vasp    Error: -0.614 eV    (index=43)
03) 712.vasp    Error: -0.586 eV    (index=149)
