18-Mar-2024, 15:37:03
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Traditional ML algorithm Performance
Dataset Size = 1065
c term coefficient = 0.02461279091576444
bv term coefficient = 4.588375771654248
ang term coefficient = 0.09235491430753329
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Training set
Set size = 639
R2 = 0.923
MAE = 0.129
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 = 213
R2 = 0.939
MAE = 0.124
RMSE = 0.157
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.157
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Test set
Set size = 213
R2 = 0.934
MAE = 0.131
RMSE = 0.175
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.175
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.563 eV    (index=44)
02) 46.vasp    Error: -0.677 eV    (index=86)
03) 625.vasp    Error: -0.796 eV    (index=123)
