22-Mar-2024, 14:07:30
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.976
MAE = 0.073
RMSE = 0.095
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.094
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Validation set
Set size = 213
R2 = 0.970
MAE = 0.082
RMSE = 0.118
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.118
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Test set
Set size = 21
R2 = 0.638
MAE = 0.943
RMSE = 1.185
Mean Bias Error = -0.890
Mean Absolute Percentage Error = 0.208
Error Standard Deviation = 0.783
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.51 eV    (index=5)
02) 14.vasp    Error: -2.59 eV    (index=6)
