Targeting high symmetry in structure predictions by biasing the potential energy surface
Huber, Hannes, Sommer-Jörgensen, Martin, Gubler, Moritz, Goedecker, Stefan
Published in Physical review research (01.03.2023)
Published in Physical review research (01.03.2023)
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COMPASS: Double-ended saddle point search as a constrained optimization problem
Sommer-Jörgensen, Martin, Goedecker, Stefan
Published in The Journal of chemical physics (14.02.2024)
Published in The Journal of chemical physics (14.02.2024)
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Corrigendum to performing highly efficient minima hopping structure predictions using the Atomic Simulation Environment (ASE) [SoftwareX 25 (2024) 101632]
Krummenacher, Marco, Gubler, Moritz, Finkler, Jonas A., Huber, Hannes, Sommer-Jörgensen, Martin, Goedecker, Stefan
Published in SoftwareX (01.05.2024)
Published in SoftwareX (01.05.2024)
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Journal Article
Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
Krummenacher, Marco, Gubler, Moritz, Finkler, Jonas A, Huber, Hannes, Sommer-Jörgensen, Martin, Goedecker, Stefan
Year of Publication 15.09.2023
Year of Publication 15.09.2023
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