Access to oxide bulk PBE energies for OC22

[R1j1t]

Hi Team,

Firstly, thank you for making all the data freely available! To this end, I was exploring the OC22 dataset and I had a question regarding the bulk XC functional. On the archived Open-Catalyst-Dataset repo, the available bulk energies are calculated using RPBE (below text copied from original repo):

A database of bulk materials taken from existing databases (i.e. Materials Project) and relaxed with consistent RPBE settings may be found in ocdata/databases/pkls/bulks.pkl. To preview what bulks are available, view the corresponding mapping between indices and bulks (bulk id and composition): https://dl.fbaipublicfiles.com/opencatalystproject/data/input_generation/mapping_bulks_2021sep20.txt

However, OC22 dataset was created using PBE exchange correlational functional (for oxides surface). Therefore, I was expecting a similar set of bulk structures relaxed with PBE. Does this file exist? I'm calculating surface energies and need the corresponding bulk structures computed with the same theory (PBE).

[mshuaibii]

Hi - Apologies, we haven't properly cleaned up the OC22 data generation into the new repo. Perhaps this is what you are looking for - https://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset/blob/OC22_dataset/ocdata/oc22_dataset/bulk_oxides_20220621.json? Otherwise I'm not sure we have them readily available.

[R1j1t]

Ohh I missed this file as it wasn't mentioned in the README. I am not sure if these are PBE bulk oxides but the date is inline with the OC22 paper so I will assume it's PBE. Thanks for the help @mshuaibii. Cheers!