Related papers: $\texttt{Spglib}$: a software library for crystal …
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
Systematic enumeration of crystalline networks with some special topological characters is of considerable interest in both mathematics and crystallography. Based on the restriction of lattice in cubic and inequivalent nodes not exceeding…
We develop a galaxy cluster finding algorithm based on spectral clustering technique to identify optical counterparts and estimate optical redshifts for X-ray selected cluster candidates. As an application, we run our algorithm on a sample…
Detection of symmetry is vital to problem solving. Most of the problems of computer vision and computer graphics and machine intelligence in general, can be reduced to symmetry detection problem. Unstructured search problem can also be…
Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient…
Clustering is an effective tool for astronomical spectral analysis, to mine clustering patterns among data. With the implementation of large sky surveys, many clustering methods have been applied to tackle spectroscopic and photometric data…
This paper illustrates the Principal Direction Divisive Partitioning (PDDP) algorithm and describes its drawbacks and introduces a combinatorial framework of the Principal Direction Divisive Partitioning (PDDP) algorithm, then describes the…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
Strong Lensing is a powerful probe of the matter distribution in galaxies and clusters and a relevant tool for cosmography. Analyses of strong gravitational lenses with Deep Learning have become a popular approach due to these astronomical…
DSLib is an open-source implementation of the Dominant Set (DS) clustering algorithm written entirely in Matlab. The DS method is a graph-based clustering technique rooted in the evolutionary game theory that starts gaining lots of interest…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
We report on a new algorithm for detection of crystallographic information in 3D, as retained in Atom Probe Tomography (APT), with improved robustness and signal detection performance. The algorithm is underpinned by 1D distribution…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
We consider the problem of program clone search, i.e. given a target program and a repository of known programs (all in executable format), the goal is to find the program in the repository most similar to the target program - with…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic…
Generating irreducible site-occupancy configurations by taking advantage of crystal symmetry is a ubiquitous method for accelerating of disordered structure prediction, which plays an important role in condensed matter physics and material…
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…