18-Mar-2024, 16:37:10
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GNN TRAINING AND PERFORMANCE
Best epoch: 178
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.963
MAE = 0.088
RMSE = 0.116
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Validation set
Set size = 180
R2 = 0.949
MAE = 0.099
RMSE = 0.128
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.128
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Test set
Set size = 180
R2 = 0.962
MAE = 0.095
RMSE = 0.133
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.133
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OUTLIERS (TEST SET)
01) 236.vasp    Error: -0.42 eV    (index=45)
02) 365.vasp    Error: 0.49 eV    (index=68)
03) 46.vasp    Error: -0.44 eV    (index=86)
04) 625.vasp    Error: -0.72 eV    (index=123)
