Model for kpoint_length_unit¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the converged k-point length for DFT calculations using the JARVIS-DFT (dft_3d) 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.
Reference(s): https://www.nature.com/articles/s41524-020-00440-1, https://github.com/aimat-lab/gcnn_keras, https://doi.org/10.48550/arXiv.2305.11842, https://github.com/atomgptlab/jarvis_leaderboard, https://hackingmaterials.lbl.gov/matminer/, https://doi.org/10.1103/PhysRevMaterials.2.083801, https://www.nature.com/articles/s41524-021-00650-1, https://github.com/atomgptlab/alignn, https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| cfid | dft_3d | 9.7085 | JARVIS | 55392 | 01-14-2023 | CSV, JSON, run.sh, Info |
| matminer_lgbm | dft_3d | 9.3275 | Matminer | 55392 | 01-14-2023 | CSV, JSON, run.sh, Info |
| alignn2_radius | dft_3d | 9.6987 | AtomGPTLab | 55392 | 07-30-2026 | CSV, JSON, run.sh, Info |
| kgcnn_megnet | dft_3d | 10.3826 | kgcnn | 55392 | 05-06-2023 | CSV, JSON, run.sh, Info |
| alignn_model | dft_3d | 9.5146 | ALIGNN | 55392 | 01-14-2023 | CSV, JSON, run.sh, Info |
| baseline_mean | dft_3d | 17.9399 | AtomGPTLab | 55392 | 07-31-2026 | CSV, JSON, run.sh, Info |
| matminer_xgboost | dft_3d | 9.047 | UofT | 55392 | 05-22-2023 | CSV, JSON, run.sh, Info |
| matminer_rf | dft_3d | 9.1665 | UofT | 55392 | 05-22-2023 | CSV, JSON, run.sh, Info |
| kgcnn_dimenetPP | dft_3d | 11.8875 | kgcnn | 55392 | 05-06-2023 | CSV, JSON, run.sh, Info |
| kgcnn_coNGN | dft_3d | 9.3459 | kgcnn | 55392 | 05-06-2023 | CSV, JSON, run.sh, Info |
| kgcnn_schnet | dft_3d | 10.1022 | kgcnn | 55392 | 09-26-2023 | CSV, JSON, run.sh, Info |
| alignn_2026_knn | dft_3d | 9.342 | AtomGPTLab | 55392 | 07-21-2026 | CSV, JSON, run.sh, Info |
| alignn2_knn | dft_3d | 9.342 | AtomGPTLab | 55392 | 07-30-2026 | CSV, JSON, run.sh, Info |
| alignn_2026_radius | dft_3d | 9.6987 | AtomGPTLab | 55392 | 07-07-2026 | CSV, JSON, run.sh, Info |
| cfid_chem | dft_3d | 11.5692 | JARVIS | 55392 | 01-14-2023 | CSV, JSON, run.sh, Info |
| kgcnn_cgcnn | dft_3d | 9.8748 | kgcnn | 55392 | 09-26-2023 | CSV, JSON, run.sh, Info |
| kgcnn_coGN | dft_3d | 9.5722 | kgcnn | 55392 | 05-06-2023 | CSV, JSON, run.sh, Info |