18-Mar-2024, 16:45:43
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Traditional ML algorithm Performance
Dataset Size = 900
c term coefficient = 0.023719102685358442
bv term coefficient = 4.6591529639949405
ang term coefficient = 0.09379771320980902
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Training set
Set size = 540
R2 = 0.920
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 = 180
R2 = 0.935
MAE = 0.122
RMSE = 0.156
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.156
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Test set
Set size = 180
R2 = 0.930
MAE = 0.135
RMSE = 0.181
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.181
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.564 eV    (index=44)
02) 46.vasp    Error: -0.671 eV    (index=86)
03) 625.vasp    Error: -0.790 eV    (index=123)
