22-Mar-2024, 14:09:27
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.968
MAE = 0.084
RMSE = 0.110
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.110
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Validation set
Set size = 213
R2 = 0.965
MAE = 0.094
RMSE = 0.127
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.127
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Test set
Set size = 70
R2 = 0.777
MAE = 0.092
RMSE = 0.171
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.084
Error Standard Deviation = 0.171
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.62 eV    (index=13)
02) 29.vasp    Error: -0.62 eV    (index=21)
03) 42.vasp    Error: -0.62 eV    (index=36)
04) 50.vasp    Error: -0.62 eV    (index=45)
