18-Mar-2024, 15:28:10
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GNN TRAINING AND PERFORMANCE
Best epoch: 90
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.970
MAE = 0.080
RMSE = 0.105
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.105
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Validation set
Set size = 213
R2 = 0.962
MAE = 0.089
RMSE = 0.114
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.114
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Test set
Set size = 213
R2 = 0.967
MAE = 0.089
RMSE = 0.124
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.123
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.39 eV    (index=14)
02) 46.vasp    Error: -0.45 eV    (index=86)
03) 468.vasp    Error: 0.38 eV    (index=88)
04) 625.vasp    Error: -0.64 eV    (index=123)
