IRA: A shape matching approach for recognition and comparison of generic atomic patterns
Résumé
We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a priori. The algorithm Iteratively suggests Rotated atom-centered reference frames and Assignments (Iterative Rotations and Assignments, IRA). The frame for which a permutationally invariant set-set distance, namely the Hausdorff distance, returns minimal value is chosen as the solution of the matching problem.
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