Determine unique structures in materials project

Hi all,

The document stated that “When multiple crystal structures are present for a single chemical composition, we attempt to evaluate all unique structures as determined by an affine mapping technique”.

Could you please provide more details about how the technique were used in Materials Project? For example, the threshold and parameters. I actually tried to use the structure match method in pymatgen.analysis.strutcure_matcher and I found a lot of replicated structures in Materials Project.



Hi Racheal,

One thing that might affect you’re structure matching is that we first bin by spacegroup using the SpacegroupAnalyzer in pymatgen with symprec=0.1. The structure matcher operates in a continuous space that can’t tell symmetry breaking apart, so we have to enforce that difference first.