Related papers: Evolutionary approach for finding the atomic struc…

This communication covers investigation of the structural properties of surfaces of Si epitaxial layers deposited on different Si(001) vicinal substrates. We have shown processes of generation and growth of surface defects to depend on tilt…

An interface description and numerical simulations of model A kinetics are used for the first time to investigate the intra-surface kinetics of phase ordering on corrugated surfaces. Geometrical dynamical equations are derived for the…

In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In…

Finding repeated patterns or motifs in a time series is an important unsupervised task that has still a number of open issues, starting by the definition of motif. In this paper, we revise the notion of motif support, characterizing it as…

Two meta-evolutionary optimization strategies described in this paper accelerate the convergence of evolutionary programming algorithms while still retaining much of their ability to deal with multi-modal problems. The strategies, called…

It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…

Conventional spin-degenerated surface electrons have been effectively manipulated by using organic and inorganic self-assembled nanoarrays as resonators. Step superlattices naturally assembled in vicinal surfaces are a particularly…

By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…

We consider the problem of reconstructing a nanocrystal at atomic resolution from electron microscopy images taken at a few tilt angles. A popular reconstruction approach called discrete tomography confines the atom locations to a coarse…

As originally designed [Zhang & Donahue (2024), Acta Cryst. A80, 2370248.], after one cycle of calculation, the single-atom R1 (sR1) method required a user to intelligently determine a partial structure to start the next cycle. In this…

The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend this method to predict the crystal structure of polymers by…

Motivation: Many biochemical pathways are known, but the numerous parameters required to correctly explore the dynamics of the pathways are not known. For this reason, algorithms that can make inferences by looking at the topology of a…

Because of the inevitably disordered background, structural defects are not well-defined concepts in amorphous solids. In order to overcome this difficulty, it has been recently proposed that topological defects can be still identified in…

We study the configuration space of distinct, unordered points on compact orientable surfaces of genus $g$, denoted $S_g$. Specifically, we address the section problem, which concerns the addition of $n$ distinct points to an existing…

Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…

This paper studies the applicability of evolutionary algorithms, particularly, the evolution strategies family in order to estimate a degradation parameter in the shear design of reinforced concrete members. This problem represents a great…

In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a…

The quasistatic approximation is a useful but questionable simplification for analyzing step instabilities during the growth/evaporation of vicinal surfaces. Using this approximation, we characterized in Part I of this work the effect on…

This monograph introduces key concepts and problems in the new research area of Periodic Geometry and Topology for materials applications.Periodic structures such as solid crystalline materials or textiles were previously classified in…

Using an effective genetic algorithm, we uncover the structure of a metastable Al41Sm5 phase that supplements its family sharing similar short-range orders. The phase evolves upon heating an amorphous Al-9.7at.%Sm ribbon, produced by…