2024-04-16 AMI/LW Check-in

Benchmarks – need to still re-filter for, e.g. 3-membered rings

Some benchmarking notes --

• IB could use more docs

• Dask parallelization doesn’t have helpful logs, so crashing as part of Interchange took a while to debug. Interchange creation uses partial charge generation

Ab Initio work

• Absolute energies trigger FB errors – moving to relative energies, working on atom reordering

• LW: are you converting just opt geo targets to AI or TD as well?

• AMI: just opt-geo for now

• LW: can add on TD data to opt-geo if you need

Optimization geometry tolerance – investigating threshold that resulted in YAMMBS

Putting together hypervalent sulfur dataset

• OptimizationDataset

• Might be easier to create your own smaller molecule if molecules are too large

• For see-saw geometry project

• AMI will add page to Confluence