Make UFFOptimizeMolecule optional

[RokasEl]

UFFOptimize makes the conversion slow. If you'd like I can implement a MACE-OFF relaxation (which would be more accurate) as an optional dependency.

[PythonFZ]

I like the idea. We could adjust

rdkit2ase/rdkit2ase/rdkit2ase.py

Lines 9 to 13 in 23a6881

	def rdkit2ase(mol, seed: int = 42) -> ase.Atoms:
	"""Convert an RDKit molecule to an ASE atoms object."""
	mol = rdkit.Chem.AddHs(mol)
	rdkit.Chem.AllChem.EmbedMolecule(mol, randomSeed=seed)
	rdkit.Chem.AllChem.UFFOptimizeMolecule(mol)

to accept

• an ASE calc for relaxation
• a flag to enable/disable UFFOptimizeMolecule

I would prefer passing an ASE calc over directly adding mace, but I'd be in favour of adjusting the docstring to suggest using mace_mp as a great calc for the task.