19-Mar-2024, 10:50:07
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GNN TRAINING AND PERFORMANCE
Best epoch: 218
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.971
MAE = 0.080
RMSE = 0.103
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.103
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Validation set
Set size = 200
R2 = 0.958
MAE = 0.092
RMSE = 0.119
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.119
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Test set
Set size = 200
R2 = 0.964
MAE = 0.093
RMSE = 0.127
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.127
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.40 eV    (index=14)
02) 169.vasp    Error: 0.44 eV    (index=31)
03) 365.vasp    Error: -0.41 eV    (index=68)
04) 625.vasp    Error: -0.63 eV    (index=123)
