Atomistic structure search using local surrogate model

Nikolaj Rønne, Mads Peter V. Christiansen, Andreas Møller Slavensky, Zeyuan Tang, Florian Brix, Mikkel Elkjær Pedersen, Malthe Kjær Bisbo, Bjørk Hammer*

*Corresponding author af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review


We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential formalism and is based on the smooth overlap of atomic positions descriptor with sparsification in terms of a reduced number of local environments using mini-batch k-means. The model is implemented in the Atomistic Global Optimization X framework and used as a partial replacement of the local relaxations in basin hopping structure search. The approach is shown to be robust for a wide range of atomistic systems, including molecules, nanoparticles, surface supported clusters, and surface thin films. The benefits in a structure search context of a local surrogate model are demonstrated. This includes the ability to benefit from transfer learning from smaller systems as well as the possibility to perform concurrent multi-stoichiometry searches.

TidsskriftThe Journal of Chemical Physics
Sider (fra-til)174115
Antal sider1
StatusUdgivet - nov. 2022


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