18-Mar-2024, 16:02:47
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Traditional ML algorithm Performance
Dataset Size = 600
c term coefficient = 0.023675116283868206
bv term coefficient = 4.61149626162359
ang term coefficient = 0.09222163588745867
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Training set
Set size = 360
R2 = 0.931
MAE = 0.134
RMSE = 0.168
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.168
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Validation set
Set size = 120
R2 = 0.945
MAE = 0.117
RMSE = 0.152
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.152
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Test set
Set size = 120
R2 = 0.937
MAE = 0.136
RMSE = 0.175
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.175
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.562 eV    (index=44)
02) 46.vasp    Error: -0.679 eV    (index=86)
