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

Leran Lu, Wei Cao, Romain Botella. Screener and enumerator with force-field optimization (SEFFO): Algorithm for searching adsorption sites and configurations on 2D materials. Computer Physics Communications, 308:109440, 2025. [doi]

Authors

Leran Lu

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Wei Cao

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Romain Botella

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