18-Mar-2024, 15:44:53
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Traditional ML algorithm Performance
Dataset Size = 300
c term coefficient = 0.026597953800421226
bv term coefficient = 4.828559849988943
ang term coefficient = 0.08339004025995315
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Training set
Set size = 180
R2 = 0.924
MAE = 0.127
RMSE = 0.164
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.164
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Validation set
Set size = 60
R2 = 0.886
MAE = 0.163
RMSE = 0.220
Mean Bias Error = -0.080
Mean Absolute Percentage Error = 0.056
Error Standard Deviation = 0.205
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Test set
Set size = 60
R2 = 0.931
MAE = 0.141
RMSE = 0.189
Mean Bias Error = -0.028
Mean Absolute Percentage Error = 0.057
Error Standard Deviation = 0.187
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.572 eV    (index=44)
