This is the repository of shape matching algorithm Iterative Rotations and Assignments (IRA), and the Symmetry Operations FInder (SOFI) algorithm.

Online documentation and tutorials: LINK. GitHub repository: LINK.

IRA is described in the publication [1]. It is also the main subject of the dissertation [2], where a workflow inserting IRA into an off-lattice kMC algorithm is developed.

SOFI is described in the publication [3].

/src: Contains the source code of the algorithms, and the C-bound API library.

/examples: Contains example programs which use different functionalities of the IRA/CShDA/SOFI algorithms.

/interface: Contains the C-headers, and Python module to interface the API.

/benchmark_test: Contains data and other software used for benchmark tests done in [1]. See also /benchmark_test/README. NOTE: the contents have been moved to zenodo.

To run IRA/SOFI on any platform, you first need to compile it. See src/README or the online documentation.

The software in this repository is subject to the license(s) provided in the LICENSE.txt file.

[1] Gunde M., Salles N., Hemeryck A., Martin Samos L. IRA: A shape matching approach for recognition and comparison of generic atomic patterns, Journal of Chemical Information and Modeling (2021), DOI: https://doi.org/10.1021/acs.jcim.1c00567, HAL: hal-03406717, arXiv: 2111.00939

[2] Gunde M.: Development of IRA: a shape matching algorithm, its implementation and utility in a general off-lattice kMC kernel, PhD dissertation, November 2021. PDF link

[3] Gunde M., Salles N., Grisanti L., Hemeryck A., Martin Samos L. SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem, (submitted)