Related papers: $\texttt{Spglib}$: a software library for crystal …
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and…
A Bloom filter is a method for reducing the space (memory) required for representing a set by allowing a small error probability. In this paper we consider a \emph{Sliding Bloom Filter}: a data structure that, given a stream of elements,…
The notion of symmetry is defined in the context of Linear and Integer Programming. Symmetric linear and integer programs are studied from a group theoretical viewpoint. We show that for any linear program there exists an optimal solution…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
Simbad is the reference database for identification and bibliography of astronomical objects. It contains identifications, `basic data', bibliography, and selected observational measurements for several million astronomical objects. Simbad…
This document is an introduction to the Matlab package SDLS (Semi-Definite Least-Squares) for solving least-squares problems over convex symmetric cones. The package is shortly presented through the addressed problem, a sketch of the…
Crystal structure prediction (CSP) has emerged as one of the most important approaches for discovering new materials. CSP algorithms based on evolutionary algorithms and particle swarm optimization have discovered a great number of new…
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.…
Electron backscatter diffraction (EBSD) is a technique used to measure crystallographic features in the scanning electron microscope. The technique is highly automated and readily accessible in many laboratories. EBSD pattern indexing is…
Symmetry is one of the most fundamental geometric cues in computer vision, and detecting it has been an ongoing challenge. With the recent advances in vision-language models,~i.e., CLIP, we investigate whether a pre-trained CLIP model can…
SOFTSUSY is a program which accurately calculates the spectrum of superparticles in the CP-conserving Minimal Supersymmetric Standard Model (MSSM), with a full flavour mixing structure. The program solves the renormalisation group equations…
We introduce the ParClusterers Benchmark Suite (PCBS) -- a collection of highly scalable parallel graph clustering algorithms and benchmarking tools that streamline comparing different graph clustering algorithms and implementations. The…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
The currently operating space missions, as well as those that will be launched in the near future, (will) deliver high-quality data for millions of stellar objects. Since the majority of stellar astrophysical applications still (at least…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
This paper introduces a framework of parametric descriptive directional types for constraint logic programming (CLP). It proposes a method for locating type errors in CLP programs and presents a prototype debugging tool. The main technique…
Crystal-structure match (CSM), the atom-to-atom correspondence between two crystalline phases, is used extensively to describe solid-solid phase transition (SSPT) mechanisms. However, existing computational methods cannot account for all…
The concept of space group has long served as the fundamental framework to describe the physical properties of crystalline materials, from electronic bands to photonic dispersions. The recent progress of spatiotemporal control, such as…
As more data-intensive applications emerge, advanced retrieval semantics, such as ranking or skylines, have attracted attention. Geographic information systems are such an application with massive spatial data. Our goal is to efficiently…