Fabian Zills
- [ ] Visualize `ext_forces`
or show in the viewer
Hey Rudolf, Thanks for the feedback. I have added some more clarification w.r.t. to the code that is used and added some more sources. I'd appreciate if you could help...
> > Is there any reason you removed the interactive plotting part for the visualizer `vis.zndraw.figures = {"distance": fig.to_json()}`? > > It didn't work when we ran it on the...
> > > > Is there any reason you removed the interactive plotting part for the visualizer `vis.zndraw.figures = {"distance": fig.to_json()}`? > > > > > > > > >...
Thanks for all the work you put into this 👍 The ``` #TODO: figure out if this works ``` as well as the `vis.zndraw.figures = {"distance": fig.to_json()}` might both depend...
In other words a rest API? How would this work with the sockets to not duplicate everything?
In the ASE interface, we are setting the calculator in a loop. ```python for _ in tbar: atoms = system.ase.get() atoms.calc = box.calc ``` The `.calc` is a property (https://gitlab.com/ase/ase/-/blob/master/ase/atoms.py#L396)...
@PicoCentauri we are using the GMNN[^1] as implemented in APAX[^2] [^1]: https://pubs.acs.org/doi/10.1021/acs.jctc.0c00347 [^2]: https://pubs.acs.org/doi/full/10.1021/acs.jcim.5c01221
I can shorten this, but I think it includes some valuable information > Because our MLIP learns all interactions, it can happen that minimum bond distances are not obeyed, leading...