Model for Mo FF stresses¶
- Description: This is an AI benchmark to evaluate how accurately a machine learning force-field (MLFF) can predict the stresses of Mo using the relaxation trajectories (energy and forces of intermediate steps) of the mlearn dataset, calculated with the PBE density functional. The dataset contains different types of chemical formula and atomic structures. Here we use multi-mean absolute error (multi-MAE) to compare MLFFs with respect to DFT (PBE) accuracy. External links: https://github.com/materialsvirtuallab/mlearn
Reference(s): https://www.nature.com/articles/s43588-022-00349-3, https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b, https://doi.org/10.1021/acs.jpca.9b08723
Model benchmarks
| Model name | Dataset | Accuracy | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| matgl_pretrained | mlearn_Mo | 62.96174856569738 | Matgl | 217 | 01-14-2023 | CSV, JSON, run.sh, Info |
| alignnff_mlearn_wt1 | mlearn_Mo | 100.7215222247062 | JARVIS | 217 | 01-14-2023 | CSV, JSON, run.sh, Info |
| alignnff_mlearn_all_wt1 | mlearn_Mo | 44.869556923541296 | JARVIS | 217 | 01-14-2023 | CSV, JSON, run.sh, Info |