18-Mar-2024, 16:04:32
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GNN TRAINING AND PERFORMANCE
Best epoch: 109
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.967
MAE = 0.091
RMSE = 0.117
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.117
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Validation set
Set size = 140
R2 = 0.956
MAE = 0.100
RMSE = 0.131
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.131
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Test set
Set size = 140
R2 = 0.941
MAE = 0.111
RMSE = 0.147
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.147
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OUTLIERS (TEST SET)
01) 561.vasp    Error: 0.54 eV    (index=112)
