Model for bandgap_JVASP_1145_KCl¶
- Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of KCl (JVASP-1145), 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://aflow.org/, https://doi.org/10.48550/arXiv.2305.11842, https://www.nature.com/articles/s41524-020-00440-1, https://github.com/usnistgov/ThreeBodyTB.jl/, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html, https://oqmd.org/, https://materialsproject.org/
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| vasp_optb88vdw | dft_3d | 3.174 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| vasp_pbe_mp | dft_3d | 3.47 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| vasp_tbmbj | dft_3d | 0.091 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| gpaw_lda | dft_3d | 3.491 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| vasp_pbe_aflow | dft_3d | 3.47 | AFLOW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| gpaw_pbe | dft_3d | 3.0526 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| vasp_pbe_oqmd | dft_3d | 3.47 | OQMD | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |
| tb3_models | dft_3d | 4.4716 | TB3 | 1 | 03-29-2023 | CSV, JSON, run.sh, Info, JVASP-1145 |