Model for Vacancy formation energy for elements¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict vacancy formation energy for a subset of elemental solid materials. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy.
Reference(s): https://doi.org/10.48550/arXiv.2205.08366, https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignnff_pretrained_wt0.1 | vacancydb_elements | 1.1992 | JARVIS | 74 | 01-14-2023 | CSV, JSON, run.sh, Info |