[Feature Request]: Support for Constrained Relaxation with M3GNet in matgl

[adigasuhas]

Email (Optional)

suhasadiga@jncasr.ac.in

Problem

Hi,

Thanks for the great work on matgl and M3GNet!

I'm trying to relax a structure but would like to fix some atomic positions, similar to selective dynamics in DFT codes. Is this currently possible with Relaxer, or is there a recommended workaround (e.g., using ASE with FixAtoms) to perform constrained relaxation using the M3GNet model?

Would be great if future versions support this natively!

Thanks!

Proposed Solution

It would be useful if Relaxer could accept:

A list of fixed atom indices.

Alternatives

No response

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