22-Mar-2024, 14:07:27
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Traditional ML algorithm Performance
Dataset Size = 873
c term coefficient = 0.02418853387497581
bv term coefficient = 4.523739228163353
ang term coefficient = 0.09957727613815975
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Training set
Set size = 639
R2 = 0.928
MAE = 0.130
RMSE = 0.167
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.167
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Validation set
Set size = 213
R2 = 0.923
MAE = 0.130
RMSE = 0.166
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.166
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Test set
Set size = 213
R2 = -0.027
MAE = 1.787
RMSE = 1.995
Mean Bias Error = -1.787
Mean Absolute Percentage Error = 0.424
Error Standard Deviation = 0.888
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -3.064 eV    (index=13)
02) 14.vasp    Error: -4.130 eV    (index=14)
