22-Mar-2024, 14:07:28
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Traditional ML algorithm Performance
Dataset Size = 873
c term coefficient = 0.02463129950383006
bv term coefficient = 4.625966125270301
ang term coefficient = 0.0926145940773574
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Training set
Set size = 639
R2 = 0.926
MAE = 0.131
RMSE = 0.170
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.170
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Validation set
Set size = 213
R2 = 0.929
MAE = 0.127
RMSE = 0.157
Mean Bias Error = 0.018
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.156
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Test set
Set size = 213
R2 = 0.157
MAE = 1.587
RMSE = 1.808
Mean Bias Error = -1.587
Mean Absolute Percentage Error = 0.369
Error Standard Deviation = 0.865
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.825 eV    (index=13)
02) 14.vasp    Error: -3.927 eV    (index=14)
