19-Mar-2024, 10:55:06
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GNN TRAINING AND PERFORMANCE
Best epoch: 167
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.977
MAE = 0.075
RMSE = 0.097
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.025
Error Standard Deviation = 0.097
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Validation set
Set size = 200
R2 = 0.959
MAE = 0.094
RMSE = 0.119
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.118
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Test set
Set size = 200
R2 = 0.946
MAE = 0.096
RMSE = 0.142
Mean Bias Error = 0.019
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.141
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.64 eV    (index=21)
02) 163.vasp    Error: 0.78 eV    (index=28)
03) 905.vasp    Error: 0.74 eV    (index=191)
