22-Mar-2024, 14:09:36
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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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 = 70
R2 = 0.370
MAE = 0.124
RMSE = 0.288
Mean Bias Error = -0.062
Mean Absolute Percentage Error = 0.102
Error Standard Deviation = 0.281
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -1.14 eV    (index=13)
02) 29.vasp    Error: -1.14 eV    (index=21)
03) 42.vasp    Error: -1.14 eV    (index=36)
04) 50.vasp    Error: -1.14 eV    (index=45)
