Constraints in OC22 trajectories dataset

1

During the geometry relaxation, we fixed some atoms.

I checked the *.extxyz, *.traj, LMDBs files in OC20 and OC22 using the ASE package.

It seems that the OC22 dataset’s *.traj and LMDB files have no constraints (no fixed atoms), unlike other datasets such as OC20 *.extxyz files.

Did I understand the data correctly?

2

That is correct. OC22 did this intentionally to allow us to study other properties if desired (surface energy, etc.).