19-Mar-2024, 10:45:06
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GNN TRAINING AND PERFORMANCE
Best epoch: 77
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.961
MAE = 0.096
RMSE = 0.124
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.124
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Validation set
Set size = 200
R2 = 0.942
MAE = 0.105
RMSE = 0.140
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.140
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Test set
Set size = 200
R2 = 0.952
MAE = 0.106
RMSE = 0.137
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.137
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.52 eV    (index=60)
