18-Mar-2024, 15:27:27
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GNN TRAINING AND PERFORMANCE
Best epoch: 234
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.975
MAE = 0.074
RMSE = 0.095
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.094
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.090
RMSE = 0.128
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.128
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Test set
Set size = 213
R2 = 0.969
MAE = 0.084
RMSE = 0.120
Mean Bias Error = -0.024
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.118
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OUTLIERS (TEST SET)
01) 177.vasp    Error: -0.60 eV    (index=32)
02) 625.vasp    Error: -0.64 eV    (index=123)
