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Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures

Abstract : IRA is a Fortran library that solves the shape matching problem for atomic structures, stored as sets of points representing the atomic positions. In the case of exact-and near-congruence, IRA provides the optimal rigid transformation between the structures, given by the atomic assignments, the rotation/reflection matrix, and the translation vector. IRA is also able to operate on structures containing a non-equal number of atoms, i.e. matching a structure to any of its fragments. Any application that requires the solution of a shape matching problem could benefit from IRA.
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https://hal.laas.fr/hal-03600844
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Submitted on : Monday, March 7, 2022 - 9:01:33 PM
Last modification on : Wednesday, June 1, 2022 - 4:15:15 AM
Long-term archiving on: : Wednesday, June 8, 2022 - 9:39:41 PM

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Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures. Software Impacts, Elsevier, 2022, ⟨10.1016/j.simpa.2022.100264⟩. ⟨hal-03600844⟩

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