18-Mar-2024, 16:41:50
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GNN TRAINING AND PERFORMANCE
Best epoch: 200
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.969
MAE = 0.082
RMSE = 0.105
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.105
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Validation set
Set size = 180
R2 = 0.967
MAE = 0.089
RMSE = 0.124
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.124
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Test set
Set size = 180
R2 = 0.943
MAE = 0.094
RMSE = 0.139
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.138
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.70 eV    (index=21)
02) 163.vasp    Error: 0.82 eV    (index=28)
