Journal of molecular modeling
Accelerating the search for carbon cluster isomers via machine learning potential.
Huy Duy Nguyen, Phong Hai Nguyen, Giang Huong Bach, Oanh Kim Thi Nguyen
Published: 202510.1007/s00894-025-06613-3
Abstract
CONTEXT: Trivalent C 22 cages are explored with the recent generation of Gaussian approximation potential (GAP-20) and density functional theory (DFT) calculations. Using the GAP-20 to approximate the energy landscape significantly reduces the sea…
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