19-Mar-2024, 10:53:53
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GNN TRAINING AND PERFORMANCE
Best epoch: 176
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.975
MAE = 0.076
RMSE = 0.097
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.097
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Validation set
Set size = 200
R2 = 0.970
MAE = 0.079
RMSE = 0.103
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.103
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Test set
Set size = 200
R2 = 0.966
MAE = 0.089
RMSE = 0.123
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.123
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OUTLIERS (TEST SET)
01) 46.vasp    Error: -0.67 eV    (index=86)
02) 625.vasp    Error: -0.70 eV    (index=123)
