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Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the Gromov-Wasserstein (GW) distance to quantify the difference between a local atomic environment and a set of arbitrary reference environments in a way that is sensitive to atomic displacements, missing atoms, and differences in chemical composition. This involves describing a local atomic environment as a finite metric measure space, which has the additional advantages of not requiring the local environment to be centered on an atom and of not making any assumptions about the material class. Numerical examples illustrate the efficacy and versatility of the algorithm.
We propose a novel and principled method to learn a nonparametric graph model called graphon, which is defined in an infinite-dimensional space and represents arbitrary-size graphs. Based on the weak regularity lemma from the theory of graphons, we l
We address the challenge of realizing a Floquet-engineered Hofstadter Bose-Einstein condensate (BEC) in an ultracold atomic gas, as a general prototype for Floquet engineering. Motivated by evidence that such a BEC has been observed experimentally, w
Self-bound quantum droplets are a newly discovered phase in the context of ultracold atoms. In this work we report their experimental realization following the original proposal by Petrov [Phys. Rev. Lett. 115, 155302 (2015)], using an attractive bos
We report on the fabrication of fractal dendrites by laser induced melting of aluminum alloys. We target boron carbide (B4C) that is one of the most effective radiation-absorbing materials which is characterised by a low coefficient of thermal expans
We discuss the complicated resonance structure of the endohedral atom photoionization cross section. Very strong enhancement and interference patterns in the photoionization cross-section of the valent and subvalent subshells of noble gas endohedral