Model for bandgap_JVASP_1174_GaAs¶
- Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap 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://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/ThreeBodyTB.jl/, https://doi.org/10.48550/arXiv.2305.11842, 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 |
|---|---|---|---|---|---|---|
| tb3_models | dft_3d | 1.6291 | TB3 | 1 | 03-29-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| gpaw_lda | dft_3d | 0.8815 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| gpaw_pbe | dft_3d | 0.7463 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_pbe_aflow | dft_3d | 1.33 | AFLOW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_pbe_oqmd | dft_3d | 1.33 | OQMD | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_optb88vdw | dft_3d | 1.435 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| gpaw_gllbsc | dft_3d | 0.2809 | GPAW | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_pbe_mp | dft_3d | 1.33 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| qe_pbe_ccECP | dft_3d | 0.3762 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| vasp_tbmbj | dft_3d | 0.199 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |
| qmcpack_dmc_pbe | dft_3d | 0.9213 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1174 |