19-Mar-2024, 11:02:31
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Traditional ML algorithm Performance
Dataset Size = 1000
c term coefficient = 0.026581289926358942
bv term coefficient = 4.405691026177914
ang term coefficient = 0.09409534773536228
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Training set
Set size = 600
R2 = 0.932
MAE = 0.129
RMSE = 0.167
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.167
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Validation set
Set size = 200
R2 = 0.929
MAE = 0.128
RMSE = 0.157
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.157
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Test set
Set size = 200
R2 = 0.911
MAE = 0.133
RMSE = 0.173
Mean Bias Error = -0.016
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.173
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.638 eV    (index=14)
02) 265.vasp    Error: -0.602 eV    (index=43)
03) 712.vasp    Error: -0.571 eV    (index=149)
