18-Mar-2024, 15:21:51
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GNN TRAINING AND PERFORMANCE
Best epoch: 164
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.970
MAE = 0.084
RMSE = 0.107
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.107
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.092
RMSE = 0.127
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.127
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Test set
Set size = 213
R2 = 0.963
MAE = 0.093
RMSE = 0.123
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.123
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.42 eV    (index=40)
02) 879.vasp    Error: -0.42 eV    (index=183)
