Script for plotting spincharge densities MACEpolar

[titusdehaas]

Hi all,
I have been using the MACE-polar-1-m model to run some MD simulations. I'd be interested to visually inspect the spincharge densities it produces for some of the structures that I am interested in. Is there a script which can be used to generate a cube file (or something similar) from the charge and dipole coefficients that the model produces?
Thank you in advance!
Regards,
Titus

[ilyes319]

Hey @titusdehaas, I have made a script here: https://github.com/ACEsuit/mace/blob/develop/mace/cli/polar_density_cube.py

[titusdehaas]

Hi @ilyes319, this is great, thanks a lot!