OptimizationRecord.status 'ERROR' in 75% of the records in "OpenFF PEPCONF OptimizationDataset v1.0"

[LeifSeute]

Hello, 5755 of the 7560 recorded trajectories in "OpenFF PEPCONF OptimizationDataset v1.0" currently have an error (at least when I am trying to load them):

[pavankum]

Hi @LeifSeute, thank you very much for your interest in this dataset, you're right about the completion rate, we weren't able to move this dataset forward at that time (I think a year ago) because of convergence issues with SCF and geometry optimization for many molecules, and also high memory requirement for the calculations. We were resource constrained and de-prioritized this dataset. May be the newer versions of psi4 and geometric will help, I will discuss with the team and try to push this set back to compute. default-dlc has a slightly higher completion rate, the only difference with default is in the coordinate system for geometry optimization being delocalized-internal-coordinates, dlc, instead of translation-rotation-internal coordinate, tric, but the QM specification is the same in both.

[LeifSeute]

Thanks a lot! I will take a look at the dlc version.