AIOXtalign released as an open-source Python package for comparing crystal packings
The release announcement claims similar accuracy to CCDC’s COMPACK and performance up to 200 times faster. OXtalign carries a permissive Apache 2.0 license.
TLDR
OXtalign’s release announcement introduces a Python package in the OXtal family for comparing how molecules pack in crystals. It says the package computes RMSD_n, the packing-similarity metric from CCDC’s COMPACK, with similar accuracy while running up to 200 times faster. The announcement also describes OXtalign as fully deterministic, with support for experimental CIFs, predicted clusters without a unit cell, PDB/XYZ files, and ASE or pymatgen objects. The open-source package uses an Apache 2.0 license.