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¶

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.