SAFE-data

This repository contains the datasets used in the SAFE work. The datasets have been processed to retain only the surface structures and adsorbates required for the SAFE workflow.

The repository includes the following datasets:

• OC20-SurfAds.zip
  Processed from the original OC20 dataset, retaining only the surface atoms and adsorbates.

• OC20-SurfAds-AF.zip
  A filtered OC20 dataset used in the SAFE work, with each structure processed to retain only the surface atoms and adsorbates.

• CO_CuSAAs_SurfAds.zip
  Processed from the CO adsorption dataset on Cu-based single-atom alloys (SAAs), retaining only the surface atoms and adsorbates.

These processed datasets are provided to facilitate reproducibility and further research using the SAFE framework.