Model for U¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the internal energy (U) at 298 K using the QM9 dataset. The dataset contains the structures and properties of molecules. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://www.nature.com/articles/sdata201422
Reference(s): https://www.nature.com/articles/s41524-021-00650-1, https://doi.org/10.1038/sdata.2014.22
Model benchmarks
Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
---|---|---|---|---|---|---|
alignn_model | qm9_std_jctc | 0.0138 | ALIGNN | 130829 | 01-14-2023 | CSV, JSON, run.sh, Info |