Model for omdb_bandgap¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the electronic band gap of organic crystalline materials using the Organic Materials Database (OMDB) 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 accuracy. External links: https://omdb.mathub.io
Reference(s): https://github.com/atomgptlab/jarvis_leaderboard, https://doi.org/10.1002/qua.25040, https://github.com/atomgptlab/alignn
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignn2_radius | omdb | 0.2428 | AtomGPTLab | 12500 | 07-30-2026 | CSV, JSON, run.sh, Info |
| baseline_mean | omdb | 0.7822 | AtomGPTLab | 12500 | 07-31-2026 | CSV, JSON, run.sh, Info |
| alignn2_knn | omdb | 0.2411 | AtomGPTLab | 12500 | 07-30-2026 | CSV, JSON, run.sh, Info |