19-Mar-2024, 10:46:48
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GNN TRAINING AND PERFORMANCE
Best epoch: 78
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.962
MAE = 0.093
RMSE = 0.120
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.120
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Validation set
Set size = 200
R2 = 0.950
MAE = 0.100
RMSE = 0.136
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.136
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Test set
Set size = 200
R2 = 0.955
MAE = 0.101
RMSE = 0.132
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.40 eV    (index=40)
02) 277.vasp    Error: -0.47 eV    (index=60)
03) 879.vasp    Error: -0.40 eV    (index=183)
