Model for bandgap_JVASP_1327_AlP¶
- Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of AlP (JVASP-1327), 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://www.nature.com/articles/s41524-020-00440-1, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://doi.org/10.48550/arXiv.2305.11842, https://aflow.org/, https://materialsproject.org/, https://oqmd.org/, https://github.com/usnistgov/ThreeBodyTB.jl/
Model benchmarks
Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
---|---|---|---|---|---|---|
vasp_tbmbj | dft_3d | 0.063 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
vasp_pbe_aflow | dft_3d | 0.87 | AFLOW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
vasp_pbe_mp | dft_3d | 0.87 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
gpaw_pbe | dft_3d | 0.7911 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
gpaw_gllbsc | dft_3d | 0.4555 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
tb3_models | dft_3d | 1.9448 | TB3 | 1 | 03-29-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
vasp_pbe_oqmd | dft_3d | 0.87 | OQMD | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
gpaw_lda | dft_3d | 0.9242 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |
vasp_optb88vdw | dft_3d | 0.706 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1327 |