22-Mar-2024, 14:07:31
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.971
MAE = 0.085
RMSE = 0.109
Mean Bias Error = -0.016
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.108
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Validation set
Set size = 213
R2 = 0.961
MAE = 0.092
RMSE = 0.117
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.117
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Test set
Set size = 21
R2 = 0.744
MAE = 0.807
RMSE = 0.996
Mean Bias Error = -0.751
Mean Absolute Percentage Error = 0.183
Error Standard Deviation = 0.655
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.02 eV    (index=5)
02) 14.vasp    Error: -2.18 eV    (index=6)
