Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures - LAAS - Laboratoire d'Analyse et d'Architecture des Systèmes Accéder directement au contenu
Article Dans Une Revue Software Impacts Année : 2022

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

Résumé

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.
Fichier principal
Vignette du fichier
2022-Gunde-software_impacts_IRA.pdf (274.67 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

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

Identifiants

Citer

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⟩
33 Consultations
18 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More