18-Mar-2024, 16:25:29
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GNN TRAINING AND PERFORMANCE
Best epoch: 220
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.967
MAE = 0.087
RMSE = 0.115
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.114
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Validation set
Set size = 160
R2 = 0.962
MAE = 0.091
RMSE = 0.123
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.123
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Test set
Set size = 160
R2 = 0.945
MAE = 0.101
RMSE = 0.141
Mean Bias Error = 0.026
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.139
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.51 eV    (index=21)
02) 163.vasp    Error: 0.77 eV    (index=28)
