Colin Grambow
Colin Grambow
Added commits from #416 and #418. Make sure to remove them before merging.
So we're actually planning to have a more extensive version of the neural net estimator fairly soon, which will be incorporated into the current PR before it is merged. I've...
I just realized that it doesn't really make sense to have `energy/freq` for atom energy model chemistries because the geometry level is irrelevant. I think the preferred way would probably...
The other option would be to include multiple identical atom energies with different model chemistries, but that's a little clunky.
Based on our discussion today, does this data include anions?