Results postprocessing

[andrey-okhotin]

First of all, thank you for the code for your paper! I'm trying to compute new metrics for the crystals, generated by WyckoffDiff. Unfortunately, I'm not familiar with protostructures and prototypes. If it's possible, could I ask you to provide a code example, how to convert generated results to the pymatgen cif format, which can be parsed using CifParser from pymatgen.io.cif? I suppose, that could be also relevant for other users of your model.

[filipekstrm]

Hi, and thank you for your interest in WyckoffDiff! Regarding metrics, we are planning and working on code for computing the metrics for protostructure and prototypes we presented in the paper (section 4). This would include code for converting CIF to protostructure and prototypes.

Note, however, that going from protostructure to CIF is not trivial: protostructures do not contain information about the complete geometry that is required for a CIF file. In section 5 in the paper, we describe one way of doing this by using pyxtal and a pretrained MACE model.