18-Mar-2024, 15:51:38
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GNN TRAINING AND PERFORMANCE
Best epoch: 44
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.947
MAE = 0.115
RMSE = 0.149
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.148
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Validation set
Set size = 100
R2 = 0.941
MAE = 0.124
RMSE = 0.156
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.155
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Test set
Set size = 100
R2 = 0.930
MAE = 0.123
RMSE = 0.163
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.163
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.60 eV    (index=60)
