ORCA - external optimizer interface

[bananenpampe]

It would be great if there was an external optimizer interface of Metatomic to ORCA.
https://www.faccts.de/docs/orca/6.1/tutorials/workflows/extopt.html.

Some wrappers and examples are already documented here:
https://github.com/faccts/orca-external-tools

Se for example the AIMNET2 readme https://github.com/faccts/orca-external-tools/blob/main/readmes/aimnet2.md

[EricBoittier]

Hi @bananenpampe
Thanks for sharing the documentation and for the feature request.
I put together a fairly naive implementation and validated it against Orca's water optimisation example, using the checkpoint from
"mtt export https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.0.2/models/pet-mad-v1.0.2.ckpt"
The version of Orca I used was orca_6_0_1