19-Mar-2024, 11:02:32
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Traditional ML algorithm Performance
Dataset Size = 1000
c term coefficient = 0.026327920617455466
bv term coefficient = 4.298406290095021
ang term coefficient = 0.10021686600052007
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Training set
Set size = 600
R2 = 0.933
MAE = 0.128
RMSE = 0.164
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.164
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Validation set
Set size = 200
R2 = 0.911
MAE = 0.133
RMSE = 0.173
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.172
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Test set
Set size = 200
R2 = 0.925
MAE = 0.131
RMSE = 0.168
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.167
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OUTLIERS (TEST SET)
01) 856.vasp    Error: -0.775 eV    (index=177)
