18-Mar-2024, 15:35:40
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GNN TRAINING AND PERFORMANCE
Best epoch: 149
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.977
MAE = 0.072
RMSE = 0.093
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.093
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Validation set
Set size = 213
R2 = 0.969
MAE = 0.086
RMSE = 0.120
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.120
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Test set
Set size = 213
R2 = 0.962
MAE = 0.089
RMSE = 0.115
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.115
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OUTLIERS (TEST SET)
01) 149.vasp    Error: 0.35 eV    (index=23)
02) 536.vasp    Error: -0.36 eV    (index=117)
03) 911.vasp    Error: 0.35 eV    (index=191)
