Add more MLPs: ALIGN-FF, NequIP, GAP, DP, and FLARE

[Andrew-S-Rosen]

What new feature would you like to see?

We already have support for MACE-MP-0, CHGNet, and M3GNet in quacc.recipes.mlp. We should also add support for:

• ALIGN-FF
• NequIP
• GAP
• DP
• FLARE

[Nekkrad]

@Andrew-S-Rosen might be working on this in the near future (when time allows). Would you prefer expanding the pick_calculator function or creating calculators for each MLP? I reckon the first approach is probably the safest.

[Andrew-S-Rosen]

I'd go with the former. The only time we should create a custom calculator is if the original calculator does not have all the features we need, which is rare (right now, only VASP, Espresso, and Q-Chem require this). Expanding on the picker function seems like the easiest approach to me.

It would also involve updating the tests/requirements-mlp.txt file:
https://github.com/Quantum-Accelerators/quacc/blob/main/tests/requirements-mlp.txt

as well as the pyproject.toml file:

quacc/pyproject.toml

Line 49 in 3ab1630

mlp = ["matgl>=1.0.0", "chgnet>=0.3.3", "mace-torch>=0.3.3", "torch-dftd>=0.4.0", "torch<=2.2.1"]

but otherwise shouldn't be too painful.

[jackpm14]

@Andrew-S-Rosen Might see if I can get some work in. For ALIGNN-FF, would the 'default' path be best, or would you prefer to have it added as ALIGNN-FF-Default?

[Andrew-S-Rosen]

@jackpm14: I'm a bit undecided. It seems there are several distinct ALIGN-FF models but I think if a user requested ALIGN-FF as the method they should get whatever is the current standard (presumably the default path).

Enumerating each individual model seems like a code maintenance disaster, but having just "alignff" as the method means it may make versioning less obvious as you saw with MACE-MP-0.

For now, I'd suggest just supporting "alignff" to be whatever the state of the art is at this point in time. That said, I'm very much open to suggestions here.