22-Mar-2024, 14:09:36
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Traditional ML algorithm Performance
Dataset Size = 922
c term coefficient = 0.02463129950383006
bv term coefficient = 4.625966125270301
ang term coefficient = 0.0926145940773574
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Training set
Set size = 639
R2 = 0.926
MAE = 0.131
RMSE = 0.170
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.170
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Validation set
Set size = 213
R2 = 0.939
MAE = 0.125
RMSE = 0.157
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.157
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Test set
Set size = 213
R2 = 0.304
MAE = 0.240
RMSE = 0.303
Mean Bias Error = -0.092
Mean Absolute Percentage Error = 0.235
Error Standard Deviation = 0.288
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OUTLIERS (TEST SET)
01) 21.vasp    Error: 0.914 eV    (index=20)
02) 29.vasp    Error: 0.914 eV    (index=28)
03) 42.vasp    Error: 0.914 eV    (index=41)
04) 50.vasp    Error: 0.914 eV    (index=49)
