Model for bulk_modulus_JVASP_1174_GaAs¶
- Description: This is a benchmark to evaluate how accurately an ES model can predict the bulk modulus of GaAs (JVASP-1174), 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://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.014107, https://doi.org/10.48550/arXiv.2305.11842, https://qmcpack.readthedocs.io/en/develop/, https://materialsproject.org/
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| vasp_optpbe | dft_3d | 18.0 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_optcx13 | dft_3d | 8.7 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_optb88vdw | dft_3d | 13.67 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_opt86b | dft_3d | 12.1 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_pbe_mp | dft_3d | 14.6 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| qe_pbe_ccECP | dft_3d | 11.6 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| qmcpack_dmc_pbe | dft_3d | 0.9669 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |