18-Mar-2024, 15:45:31
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GNN TRAINING AND PERFORMANCE
Best epoch: 180
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.953
MAE = 0.102
RMSE = 0.135
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.135
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Validation set
Set size = 80
R2 = 0.955
MAE = 0.107
RMSE = 0.141
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.141
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Test set
Set size = 80
R2 = 0.944
MAE = 0.121
RMSE = 0.158
Mean Bias Error = -0.027
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.156
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OUTLIERS (TEST SET)
01) 265.vasp    Error: -0.51 eV    (index=43)
02) 286.vasp    Error: -0.49 eV    (index=49)
