18-Mar-2024, 15:18:44
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GNN TRAINING AND PERFORMANCE
Best epoch: 87
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.971
MAE = 0.083
RMSE = 0.108
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.108
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.091
RMSE = 0.127
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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Test set
Set size = 213
R2 = 0.949
MAE = 0.101
RMSE = 0.133
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.78 eV    (index=49)
02) 559.vasp    Error: 0.40 eV    (index=111)
03) 561.vasp    Error: 0.43 eV    (index=112)
