18-Mar-2024, 15:31:40
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GNN TRAINING AND PERFORMANCE
Best epoch: 160
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.976
MAE = 0.073
RMSE = 0.095
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.094
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Validation set
Set size = 213
R2 = 0.970
MAE = 0.082
RMSE = 0.118
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.118
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Test set
Set size = 213
R2 = 0.953
MAE = 0.090
RMSE = 0.130
Mean Bias Error = 0.017
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.129
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.64 eV    (index=21)
02) 163.vasp    Error: 0.71 eV    (index=28)
03) 318.vasp    Error: 0.39 eV    (index=54)
04) 905.vasp    Error: 0.51 eV    (index=191)
