18-Mar-2024, 16:02:47
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Traditional ML algorithm Performance
Dataset Size = 600
c term coefficient = 0.024406408145584788
bv term coefficient = 4.44338019297014
ang term coefficient = 0.09742432871237364
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Training set
Set size = 360
R2 = 0.931
MAE = 0.132
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 = 120
R2 = 0.943
MAE = 0.124
RMSE = 0.155
Mean Bias Error = 0.020
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.154
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Test set
Set size = 120
R2 = 0.938
MAE = 0.135
RMSE = 0.173
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.173
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.566 eV    (index=44)
02) 46.vasp    Error: -0.661 eV    (index=86)
