Model for bandgap_JVASP_104_TiO2¶
- Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of TiO2 (JVASP-104), experimental results are used as a ground truth for comparison and the mean absolute error (MAE) with respect to the experimental value is used as an accuracy metric
Reference(s): https://github.com/usnistgov/ThreeBodyTB.jl/, https://materialsproject.org/, https://oqmd.org/, https://aflow.org/, https://www.nature.com/articles/s41524-020-00440-1, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html, https://doi.org/10.48550/arXiv.2305.11842
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| vasp_pbe_oqmd | dft_3d | 1.35 | OQMD | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| vasp_pbe_mp | dft_3d | 1.35 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| vasp_optb88vdw | dft_3d | 1.377 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| gpaw_lda | dft_3d | 1.416 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| tb3_models | dft_3d | 0.3108 | TB3 | 1 | 03-29-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| vasp_pbe_aflow | dft_3d | 1.35 | AFLOW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| gpaw_gllbsc | dft_3d | 0.7746 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| vasp_tbmbj | dft_3d | 0.926 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |
| gpaw_pbe | dft_3d | 1.3107 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-104 |