Výsledky vyhledávání - "Bisbo, Malthe Kjær"

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Atomistic structure search using local surrogate mode

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

Publikováno v: J. Chem. Phys. 157, 174115 (2022)

We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based on a the smooth overlap of atomic positions descriptor with sparsific

Externí odkaz: http://arxiv.org/abs/2208.09273

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Atomistic Structure Learning Algorithm with surrogate energy model relaxation

Autor: Mortensen, Henrik Lund, Meldgaard, Søren Ager, Bisbo, Malthe Kjær, Christiansen, Mads-Peter V., Hammer, Bjørk

Publikováno v: Phys. Rev. B 102, 075427 (2020)

The recently proposed Atomistic Structure Learning Algorithm (ASLA) builds on neural network enabled image recognition and reinforcement learning. It enables fully autonomous structure determination when used in combination with a first-principles to

Externí odkaz: http://arxiv.org/abs/2007.07523

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