18-Mar-2024, 16:39:02
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GNN TRAINING AND PERFORMANCE
Best epoch: 159
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.967
MAE = 0.084
RMSE = 0.107
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.106
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Validation set
Set size = 180
R2 = 0.961
MAE = 0.093
RMSE = 0.119
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.119
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Test set
Set size = 180
R2 = 0.964
MAE = 0.096
RMSE = 0.130
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.129
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.43 eV    (index=14)
02) 169.vasp    Error: 0.43 eV    (index=31)
03) 625.vasp    Error: -0.49 eV    (index=123)
