22-Mar-2024, 14:09:32
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.975
MAE = 0.074
RMSE = 0.095
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.094
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.090
RMSE = 0.128
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.128
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Test set
Set size = 70
R2 = 0.755
MAE = 0.107
RMSE = 0.180
Mean Bias Error = -0.021
Mean Absolute Percentage Error = 0.099
Error Standard Deviation = 0.178
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.57 eV    (index=13)
02) 29.vasp    Error: -0.57 eV    (index=21)
03) 42.vasp    Error: -0.57 eV    (index=36)
04) 50.vasp    Error: -0.57 eV    (index=45)
