18-Mar-2024, 16:14:12
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Traditional ML algorithm Performance
Dataset Size = 700
c term coefficient = 0.0260486673137275
bv term coefficient = 4.375709802414449
ang term coefficient = 0.09691805868221098
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Training set
Set size = 420
R2 = 0.936
MAE = 0.127
RMSE = 0.165
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.165
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Validation set
Set size = 140
R2 = 0.933
MAE = 0.131
RMSE = 0.161
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.161
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Test set
Set size = 140
R2 = 0.907
MAE = 0.142
RMSE = 0.184
Mean Bias Error = -0.026
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.182
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.641 eV    (index=14)
02) 265.vasp    Error: -0.602 eV    (index=43)
