The OC20 IS2RE lmdb files include relaxed positions, whereas the OC20-Dense IS2RE lmdb files do not. Is there any way I can obtain the relaxed positions from OC20-Dense other than downloading the entire trajectories?
The OC20-Dense LMDBs were not intended to have relaxed positions since it’s possible that using an ML model you get a different set of relaxed positions that is a better global minima than the ground truth DFT structures.
Are you trying to train something like IS2RS for this and need the relaxed positions? We could consider updating the LMDBs to make it easier.
I was considering training the model using the relaxed structures too. I can utilize the s2ef lmdb, but if you could provide that information, I’d greatly appreciate it!