I just added a pull request for a “conformer properties” window.
Right now, it will pull energies if available from an “energies” property in the molecule. I’m curious for feedback, particular as far as other potential properties. I guess the average force per atom? Max force per atom? Other ideas?
The goal will also be to add “batch” options to the calculators, e.g. you could generate a set of conformers with RDKit or Open Babel and then calculate energies / minimize with GFN2 or AIMNET or whatever.
Oh, and some graphs. 
Awesome!
A percentage occupancy per Boltzmann would be nice to have as at-a-glance info and would also have educational value
Hmm. That requires standardizing energies (and making them relative) Seems like a good idea though.
That’s a point actually, I hadn’t looked all that closely – relative energies would be much more useful than absolute ones IMO.
It’ll take some work though to update various bits to convert to kcal/mol, for example.
I’ll put it on the todo.
Yeah, that’ll be quite a job. But I think the user’s choice of energy units should generally be used consistently throughout, so I would say showing both absolute and relative energies in hartree for now is perfectly fine until there’s support for unit selection.
