18-Mar-2024, 15:37:03
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Traditional ML algorithm Performance
Dataset Size = 1065
c term coefficient = 0.026701181343541262
bv term coefficient = 4.361591086173889
ang term coefficient = 0.09320348982409588
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Training set
Set size = 639
R2 = 0.932
MAE = 0.125
RMSE = 0.159
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.159
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Validation set
Set size = 213
R2 = 0.912
MAE = 0.133
RMSE = 0.173
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.172
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Test set
Set size = 213
R2 = 0.934
MAE = 0.129
RMSE = 0.175
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.175
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.573 eV    (index=44)
02) 46.vasp    Error: -0.684 eV    (index=86)
03) 625.vasp    Error: -0.807 eV    (index=123)
