match

Folders

• strict: Contains diffraction and structure data of strictly matched RRUFF entries. Identified structures share the same elements and lattice constants.

• relaxed: Contains diffraction and structure data of relaxed matched RRUFF entries. Identified structures have different elements but share the same lattice constants.

• MP_data: Contains diffraction and structure data of MP entries. If an unstable connection interrupts the download of this folder, a ZIP archive is also available on HuggingFace.

Note: All matches are subject to certain tolerances, as no two crystals are perfectly identical. The reference structure derived from XQueryer serves as the input for further structure determination during the refinement step.

Files

• matched_pairs.txt: Contains all matched RRUFF and MP ID pairs, e.g.:

  Matched RRUFFID=R040031 <--> MPID=mp-10851.cif (strict)
  

• matched_dict.pkl: A Python dictionary storing all matched pairs for easier programmatic access.

• correct_ids.txt: The correct identified rruff data id.

• main.py: The core matching script that performs the ID matching process and includes detailed logic for both strict and relaxed criteria.