Model for open catalyst project all is2re dataset¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the relaxed energy using the entire Open Catalyst Project IS2RE dataset. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://pubs.acs.org/doi/10.1021/acscatal.0c04525
Reference(s): https://doi.org/10.1021/acscatal.0c04525, https://www.nature.com/articles/s41524-021-00650-1, https://github.com/Open-Catalyst-Project/ocp
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignn_model | ocp_all | 0.5989 | ALIGNN | 510214 | 01-14-2023 | CSV, JSON, run.sh, Info |
| ocp_schnet_all | ocp_all | 0.6469 | OCP | 510214 | 01-14-2023 | CSV, JSON, run.sh, Info |