18-Mar-2024, 15:50:06
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Traditional ML algorithm Performance
Dataset Size = 400
c term coefficient = 0.02330782987176445
bv term coefficient = 4.970791583911881
ang term coefficient = 0.09115121236956016
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Training set
Set size = 240
R2 = 0.931
MAE = 0.133
RMSE = 0.172
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.172
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Validation set
Set size = 80
R2 = 0.901
MAE = 0.139
RMSE = 0.171
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.170
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Test set
Set size = 80
R2 = 0.929
MAE = 0.141
RMSE = 0.177
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.054
Error Standard Deviation = 0.177
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.558 eV    (index=44)
