19-Mar-2024, 11:00:20
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GNN TRAINING AND PERFORMANCE
Best epoch: 171
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.963
MAE = 0.093
RMSE = 0.121
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.120
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Validation set
Set size = 200
R2 = 0.957
MAE = 0.102
RMSE = 0.130
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.130
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Test set
Set size = 200
R2 = 0.951
MAE = 0.103
RMSE = 0.132
Mean Bias Error = 0.020
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.130
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.50 eV    (index=117)
