19-Mar-2024, 10:48:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 298
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.964
MAE = 0.090
RMSE = 0.118
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.118
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Validation set
Set size = 200
R2 = 0.954
MAE = 0.099
RMSE = 0.127
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.127
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Test set
Set size = 200
R2 = 0.958
MAE = 0.100
RMSE = 0.129
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.128
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.39 eV    (index=60)
