18-Mar-2024, 16:44:59
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GNN TRAINING AND PERFORMANCE
Best epoch: 137
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.972
MAE = 0.077
RMSE = 0.099
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.099
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Validation set
Set size = 180
R2 = 0.969
MAE = 0.089
RMSE = 0.121
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.121
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Test set
Set size = 180
R2 = 0.969
MAE = 0.084
RMSE = 0.107
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.105
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OUTLIERS (TEST SET)
01) 1048.vasp    Error: 0.32 eV    (index=9)
02) 536.vasp    Error: -0.33 eV    (index=117)
