Allow MACECalculator to pick theory used for multihead models

bernstei commented 2 months ago

Initial form of this PR allows MACECalculator to override Atoms.info["theory"] when deciding which head to use for prediction. This is the minimal change I need to be able to use such models cleanly, but I'm not sure it's sufficient.

Other related things I've noticed

if you don't specify a theory (i.e. nothing in info "theory" field), it prints an error about 'Default' not matching. I think it's from https://github.com/ACEsuit/mace/blob/5a66ca442391a73e81bf4cadcfec22d6d31c3c96/mace/data/atomic_data.py#L131
I'm not sure defaulting to any particular theory (first, as it does now, or any other arbitrary choice, like last) is a good idea to begin with. However, this choice might be related to details of the multi-head fitting (e.g. if we're using multi-head to stabilize fine-tuning, we could default to calling the new head a specific name, like 'Default').

closes #390

gabor1 commented 2 months ago

I suggest we rename "theory" to "head" or "multihead"

bernstei commented 2 months ago

I suggest we rename "theory" to "head" or "multihead"

I agree, and now, before a non-optimal name is ingrained

ACEsuit / mace

Allow MACECalculator to pick theory used for multihead models #394