What structure matcher algorithm is used for the challenge set?

[YKQ98]

Hi, thank you for this amazing work! Just curious, what structure matcher algorithm is used for the challenge set?

[lantunes]

Hi,

Thank you for asking this question. For the challenge set, we use the Pymatgen StructureMatcher class to establish if two structures are a match. We use a fractional length tolerance of 0.2, a site tolerance of 0.3 Angstroms, and an angle tolerance of 5 degrees, which are the default values in Pymatgen. Both structures are reduced to primitive cells before matching, and are scaled to equivalent volume.

Regards, Luis