Alby M.
@Huni-ML to clarify, `pair_allegro` in LAMMPS doesn't yet support stress/virial. The Allegro energy model itself can be used with `StressForceOutput` from `nequip` just like the NequIP energy model; this is...
Hi @Huni-ML , Wow! 😆 Very nice! I was waiting for it to be a little further along before I sent the link here, but we very recently have (most)...
Great @Huni-ML !! Just to fill in the gaps for myself in your derivation: in general, $$ \frac{\partial E_i}{\partial \vec{r}_j} = \sum_{k \neq j}{ \frac{\partial E_i}{\partial \vec{r}_{jk}} + \frac{\partial E_i}{\partial...
Hi @janosh , Thanks for the bug report---I should be able to commit a fix for this, but likely the easiest fix at your end would just be to re-deploy...
If your model is older, you may need to use `pair_style allegro3232`. I recommend upgrading to the most recent `nequip` (0.6.0) moving forward however.
Please ensure that you have `default_dtype: float64` in your config files when training with the latest nequip.
With those versions, you'll need to use `pair_style allegro6464`.
Hi @samueldyoung29ctr , This should be fixed now but on `main`, we've since cleaned up and merged everything down. If you can confirm, I will close this issue. Thanks!
Great! Glad it's resolved. (You can probably stay on main then, since it is the latest.)
@Khan-Jnu thanks for reporting this. I have updated the Colab, let me know if it works now.