18-Mar-2024, 16:39:53
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GNN TRAINING AND PERFORMANCE
Best epoch: 169
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.978
MAE = 0.073
RMSE = 0.095
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.094
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Validation set
Set size = 180
R2 = 0.959
MAE = 0.092
RMSE = 0.115
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.115
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Test set
Set size = 180
R2 = 0.956
MAE = 0.088
RMSE = 0.122
Mean Bias Error = 0.012
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.122
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.43 eV    (index=21)
02) 163.vasp    Error: 0.64 eV    (index=28)
