The performance comparison of the test set with and without metallic interactions given by the MetalProGNet mixture model trained on crystal poses.
R p | RMSE | |
---|---|---|
Test set | 0.703 ± 0.010 | 1.285 ± 0.020 |
Test set without metallic interactions | 0.693 ± 0.010 | 1.304 ± 0.030 |