Model for bandgap_JVASP_1002_Si¶
- Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of Si (JVASP-1002), 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://oqmd.org/, https://www.nature.com/articles/s41524-020-00440-1, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://aflow.org/, https://github.com/usnistgov/jarvis, https://doi.org/10.48550/arXiv.2305.11842, https://jarvis.nist.gov/jarvisdft/, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html, https://qmcpack.readthedocs.io/en/develop/, https://materialsproject.org/
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| gpaw_lda | dft_3d | 0.6156 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_g0w0_pbe | dft_3d | 0.0381 | JARVIS | 1 | 05-12-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_hse06 | dft_3d | 0.04 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| gpaw_pbe | dft_3d | 0.5121 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_pbe_aflow | dft_3d | 0.56 | AFLOW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_lda | dft_3d | 0.706 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_pbe_oqmd | dft_3d | 0.56 | OQMD | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_r2scan | dft_3d | 0.4247 | JARVIS | 1 | 05-12-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_scan | dft_3d | 0.4141 | JARVIS | 1 | 05-12-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_optb88vdw | dft_3d | 0.439 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| gpaw_gllbsc | dft_3d | 0.0048 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_gw0_pbe | dft_3d | 0.0297 | JARVIS | 1 | 05-12-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_pbe_mp | dft_3d | 0.56 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| qe_pbe_ccECP | dft_3d | 0.5261 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_tbmbj | dft_3d | 0.107 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| qmcpack_dmc_pbe | dft_3d | 0.4002 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |