Rose K. Cersonsky

> The `methane.{xyz,json}` were from me (surprise, surprise); I think they were just the ASE G2-database structures, but I'll have to check. I think I also added the diamond, moissanite,...

Yes, that would fix it quite nicely! > On May 6, 2021, at 9:41 PM, Michele Ceriotti ***@***.***> wrote: > > > Would it make sense to have a non-null...

Looking at the code, I have a few thoughts (first of which is turning the branch into a draft PR). - Is there a need to have the two separate...

Could include recreating previously trained potentials with rascal

Hi! Adding a note to this issue. When masking several species, I still want them to come up in the mapping, e.g. if I only get the soap vectors for...

I think we ultimately chose to leave it here for posterity.

Hi! I'm still having issues compiling on M1 architecture -- installation seems fine, but then I get this upon import: ``` --------------------------------------------------------------------------- ImportError Traceback (most recent call last) Cell In[1],...

I think this would be most intuitive— librascal, that is > On Jun 14, 2021, at 3:22 PM, Michele Ceriotti ***@***.***> wrote: > > > I'd go for librascal -...

Are you still looking for feedback on this? Good measure to tag one of us for input.