Related papers: An algorithm for the arithmetic classification of …
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Schemes for exact multiplication of small matrices have a large symmetry group. This group defines an equivalence relation on the set of multiplication schemes. There are algorithms to decide whether two schemes are equivalent. However, for…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
In this work, we propose a new segmentation algorithm for images containing convex objects present in multiple shapes with a high degree of overlap. The proposed algorithm is carried out in two steps, first we identify the visible contours,…
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The…
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to…
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in…
As a kind of basic machine learning method, clustering algorithms group data points into different categories based on their similarity or distribution. We present a clustering algorithm by finding hyper-planes to distinguish the data…
The multi-point Metropolis algorithm is an advanced MCMC technique based on drawing several correlated samples at each step and choosing one of them according to some normalized weights. We propose a variation of this technique where the…
In this paper we report on an algorithm for aligning multiple protein structures. The algorithm has been tested on a variety of inputs and it performs well in comparison to well-known algorithms for this problem.
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
We present a conjecture on the exact location of the multicritical point in the phase diagram of spin glass models in finite dimensions. By generalizing our previous work, we combine duality and gauge symmetry for replicated random systems…
We present a theoretical framework to accurately calculate the location of the multicritical point in the phase diagram of spin glasses. The result shows excellent agreement with numerical estimates. The basic idea is a combination of the…
Let $K$ be a number field, let $A$ be a finite-dimensional $K$-algebra, let $\mathrm{J}(A)$ denote the Jacobson radical of $A$, and let $\Lambda$ be an $\mathcal{O}_{K}$-order in $A$. Suppose that each simple component of the semisimple…
We introduce a new distributed algorithm for aligning graphs or finding substructures within a given graph. It is based on the cavity method and is used to study the maximum-clique and the graph-alignment problems in random graphs. The…
This paper is concerned with configurations of points in a plane lattice which determine angles that are rational multiples of $\pi$. We shall study how many such angles may appear in a given lattice and in which positions, allowing the…
For large ranks, there is no good algorithm that decides whether a given lattice has an orthonormal basis. But when the lattice is given with enough symmetry, we can construct a provably deterministic polynomial-time algorithm to accomplish…
We propose an algorithm for generating explicit solutions of multiparametric mixed-integer convex programs to within a given suboptimality tolerance. The algorithm is applicable to a very general class of optimization problems, but is most…
We discuss the possibility of the existence of finite algorithms that may give distinct knot classes. In particular we present two attempts for such algorithms which seem promising, one based on knot projections on a plane, the other on…