18-Mar-2024, 16:14:13
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Traditional ML algorithm Performance
Dataset Size = 700
c term coefficient = 0.023982871018418124
bv term coefficient = 4.447562348412567
ang term coefficient = 0.0999137679646524
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Training set
Set size = 420
R2 = 0.930
MAE = 0.131
RMSE = 0.166
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.166
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Validation set
Set size = 140
R2 = 0.936
MAE = 0.127
RMSE = 0.156
Mean Bias Error = 0.025
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.155
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Test set
Set size = 140
R2 = 0.923
MAE = 0.142
RMSE = 0.186
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.186
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.566 eV    (index=44)
02) 46.vasp    Error: -0.650 eV    (index=86)
03) 625.vasp    Error: -0.779 eV    (index=123)
