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Journal Articles Software Impacts Year : 2022

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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Dates and versions

hal-03600844 , version 1 (07-03-2022)

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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, 2022, 12, pp.100264. ⟨10.1016/j.simpa.2022.100264⟩. ⟨hal-03600844⟩
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