Screener and enumerator with force-field optimization (SEFFO): Algorithm for searching adsorption sites and configurations on 2D materials

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Authors: Leran Lu, Wei Cao, Romain Botella

Journal title: Computer Physics Communications

Journal number: 308

Journal publisher: Elsevier BV

Published year: 2025

Published pages: 109440

DOI identifier: 10.1016/j.cpc.2024.109440

ISSN: 0010-4655