22-Mar-2024, 14:07:31
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Traditional ML algorithm Performance
Dataset Size = 873
c term coefficient = 0.02450323883558512
bv term coefficient = 4.6075188052689935
ang term coefficient = 0.09717451533356447
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Training set
Set size = 639
R2 = 0.931
MAE = 0.130
RMSE = 0.167
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.167
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Validation set
Set size = 213
R2 = 0.929
MAE = 0.127
RMSE = 0.156
Mean Bias Error = 0.020
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.155
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Test set
Set size = 213
R2 = 0.073
MAE = 1.682
RMSE = 1.895
Mean Bias Error = -1.682
Mean Absolute Percentage Error = 0.396
Error Standard Deviation = 0.872
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.937 eV    (index=13)
02) 14.vasp    Error: -4.010 eV    (index=14)
