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physics.comp-ph2024★ 3 cited
SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem
Miha Gunde, Nicolas Salles, Luca Grisanti +2
Point Group (PG) symmetries play a fundamental role in many aspects of theoretical chemistry and computational materials science. With the objective to automatize the search of PG…
physics.comp-ph2021★ 13 cited
IRA: A shape matching approach for recognition and comparison of generic atomic patterns
Miha Gunde, Nicolas Salles, Anne Hémeryck +1
We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a pri…