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IRA: A shape matching approach for recognition and comparison of generic atomic patterns

Abstract : 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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https://hal.laas.fr/hal-03406717
Contributor : Anne Hemeryck Connect in order to contact the contributor
Submitted on : Thursday, October 28, 2021 - 8:21:29 AM
Last modification on : Tuesday, October 25, 2022 - 11:58:11 AM
Long-term archiving on: : Saturday, January 29, 2022 - 6:25:36 PM

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Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. IRA: A shape matching approach for recognition and comparison of generic atomic patterns. Journal of Chemical Information and Modeling, 2021, 61, pp.5446-5457. ⟨10.1021/acs.jcim.1c00567⟩. ⟨hal-03406717⟩

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