Dear OC22 Team,

I am interested in extracting DFT-relaxed slab structures of oxides from the dataset. The primary data I require are the relaxed structural positions (`pos_relaxed`

- x, y, z Cartesian coordinates of all atoms in the system) of these oxide slabs, which I intend to use for additional computations to build our proprietary database. I understand that the LMDBs in the Initial Structure to Relaxed Structure (IS2RS) task contain the structural information I seek. Additionally, I am aware of the Python pickle file provided for OC22 Mappings, which includes information about slabs and adsorbates for each system in the dataset. From my understanding, the system-ids (sids) in this dictionary should correspond to unique structures within the OC22 dataset, correct?

While I have been able to navigate through the LMDBs and transform the structures, an issue has arisen. It appears that the sids in the OC22 mappings do not correspond to the sids in the IS2RS dataset; they seem to reference entirely different structures. The extracted structures are not what I expected.

For example, here is one structure information I am interested in from the OC22 mapping Python pickle file.

data = {

âSystem IDâ: 42414,

âBulk IDâ: âmp-1336â,

âMiller Indexâ: (1, 1, 3),

âNumber of Adsorbatesâ: 0,

âTrajectory IDâ: â90423983501299385769012_PdO_mp-1336_clean_CafZ0MJQk8â,

âBulk Symbolsâ: âPd2O2â,

âSlab SIDâ: âUnknownâ,

âAdsorbate Symbolsâ: âUnknownâ

}

Now, I would like to extract the DFT-relaxed structural coordination information about this structure. How can I pinpoint the structure based on the sid (âSystem IDâ: 42414) from any LMDB in OC22?

This discrepancy has left me puzzled and unsure of how to proceed. Is there a comprehensive LMDB for OC22 containing all DFT-relaxed structure information where I can accurately find the corresponding structures using the sids from OC22 mappings? Any guidance or assistance you could provide on this matter would be greatly appreciated, as I am currently at an impasse.

Thank you for your time and consideration. I look forward to any insights you may be able to offer.