18-Mar-2024, 16:45:44
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Traditional ML algorithm Performance
Dataset Size = 900
c term coefficient = 0.023931199182691352
bv term coefficient = 4.524802079960174
ang term coefficient = 0.09975766542126026
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Training set
Set size = 540
R2 = 0.927
MAE = 0.128
RMSE = 0.162
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.162
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Validation set
Set size = 180
R2 = 0.916
MAE = 0.133
RMSE = 0.170
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.169
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Test set
Set size = 180
R2 = 0.931
MAE = 0.134
RMSE = 0.180
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.180
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.569 eV    (index=44)
02) 46.vasp    Error: -0.651 eV    (index=86)
03) 625.vasp    Error: -0.779 eV    (index=123)
