Open Catalyst 2020 Multi-Adsorbate (mAds) Dataset

Open Catalyst 2020 Multi-Adsorbate (mAds) Dataset#

Overview#

The OC20-mAds dataset is a training set expanding the original OC20 dataset to include multi-adsorbate and coverage effects on catalyst surfaces. Adsorbates are randomly sampled from the list of OC20 adsorbates, up to 5 maximum adsorbates. For a small fraction of the dataset, all adsorbates on the surface may be identical. OC20-mAds is introduced in the UMA paper.

File Contents and Download#

Splits

Size

MD5 checksum (download link)

Train

21,804,758

6435960ba5ad1a7c949bd2f2b51825bc

The following metadata can be accessed in the respective atoms.info entry:

  • bulk_id: Bulk identifier

  • millers: 3-tuple of integers indicating the Miller indices of the surface.

  • shift: C-direction shift used to determine cutoff for the surface (c-direction is following the nomenclature from Pymatgen).

  • top: Boolean indicating whether the chosen surface was at the top or bottom of the originally enumerated surface.

  • adsorbates: List of adsorbates sampled and their respective placements.

  • sid: Unique system identifier.

  • fid: Frame index along the relaxation/AIMD trajectory.

  • results_path: Internal results location.

  • fmax: Max per-atom force.

Contents