Model for Band_gap_HSE¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the band gap at the accuracy level of HSE06 (hybrid DFT functional) using the snumat dataset. The dataset contains different types of chemical formula and atomic structures. Here we use mean absolute error (MAE) to compare models with respect to DFT (HSE06) accuracy.
Reference(s): https://doi.org/10.1038/s41597-020-00723-8, https://www.nature.com/articles/s41524-021-00650-1, https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer
Model benchmarks
| Model name | Dataset | ACC | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignn_model | snumat | 0.3765 | ALIGNN | 10386 | 01-14-2023 | CSV, JSON, run.sh, Info |
| matminer_xgboost | snumat | 0.3987 | UofT | 10386 | 05-22-2023 | CSV, JSON, run.sh, Info |
| matminer_rf | snumat | 0.4367 | UofT | 10386 | 05-22-2023 | CSV, JSON, run.sh, Info |