19-Mar-2024, 11:02:32
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Traditional ML algorithm Performance
Dataset Size = 1000
c term coefficient = 0.02389603632341044
bv term coefficient = 4.494691987118811
ang term coefficient = 0.10060030415624774
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Training set
Set size = 600
R2 = 0.926
MAE = 0.131
RMSE = 0.168
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.168
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Validation set
Set size = 200
R2 = 0.935
MAE = 0.126
RMSE = 0.160
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.160
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Test set
Set size = 200
R2 = 0.924
MAE = 0.132
RMSE = 0.169
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.169
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OUTLIERS (TEST SET)
01) 856.vasp    Error: -0.769 eV    (index=177)
