An example for using mace-mp-0 to relax structure

[kaijiz]

Hi, I am a new beginner in Deep Learning and i want to use MACE-MP model to relax some crystal structures as practice. But i didn't find related examples and don't know how to begin. I wonder if you could give some examples code. Thank you so much!

[ilyes319]

Hey @kaijiz,

You can find an example here of how to use mace-mp: https://mace-docs.readthedocs.io/en/latest/examples/foundation_models.html
For more info on how to relax structures, see https://wiki.fysik.dtu.dk/ase/ase/optimize.html