Model for open catalyst project 100k dataset¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the relaxed energy a subset (~100k) Open Catalyst Project 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 |
|---|---|---|---|---|---|---|
| ocp_cgcnn_100k | ocp100k | 0.6826 | OCP | 149886 | 01-14-2023 | CSV, JSON, run.sh, Info |
| ocp_schnet_100k | ocp100k | 0.7139 | OCP | 149886 | 01-14-2023 | CSV, JSON, run.sh, Info |
| alignn_model | ocp100k | 0.6289 | ALIGNN | 149886 | 01-14-2023 | CSV, JSON, run.sh, Info |