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, Université Toulouse III - Paul Sabatier, November 2021, 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, Journal of Chemical Physics (2024), DOI: https://doi.org/10.1063/5.0215689, arXiv: 2408.06131.