19-Mar-2024, 10:56:50
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GNN TRAINING AND PERFORMANCE
Best epoch: 161
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.972
MAE = 0.080
RMSE = 0.101
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.101
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Validation set
Set size = 200
R2 = 0.959
MAE = 0.094
RMSE = 0.136
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.136
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Test set
Set size = 200
R2 = 0.941
MAE = 0.099
RMSE = 0.149
Mean Bias Error = 0.015
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.148
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.72 eV    (index=21)
02) 163.vasp    Error: 1.08 eV    (index=28)
