22-Mar-2024, 14:07:29
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.975
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 = 21
R2 = 0.668
MAE = 0.901
RMSE = 1.134
Mean Bias Error = -0.836
Mean Absolute Percentage Error = 0.200
Error Standard Deviation = 0.767
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.45 eV    (index=5)
02) 14.vasp    Error: -2.48 eV    (index=6)
