Model for irdb_ir¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the infrared (IR) spectra using the JARVIS-DFT (dft_3d) dataset. The dataset contains different types of chemical formula and atomic structures. Here we use multi-mean absolute error (multi-MAE) to compare models with respect to DFT accuracy.
Reference(s): https://github.com/atomgptlab/jarvis_leaderboard, https://www.nature.com/articles/s41524-020-00440-1, https://github.com/atomgptlab/alignn
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignn2_radius | irdb | 0.023156335634095637 | AtomGPTLab | 4805 | 07-30-2026 | CSV, JSON, run.sh, Info |
| baseline_mean | irdb | 0.04012729976091477 | AtomGPTLab | 4805 | 07-31-2026 | CSV, JSON, run.sh, Info |
| alignn2_knn | irdb | 0.02303621202702703 | AtomGPTLab | 4805 | 07-30-2026 | CSV, JSON, run.sh, Info |