Related papers: The AFLOW Library of Crystallographic Prototypes
Access to astronomical data through archives and VO is essential but does not solve all problems. Availability of appropriate software for analyzing the data is often equally important for the efficiency with which a researcher can publish…
Powder auto-indexing is the crystallographic problem of lattice determination from an average theta series. There, in addition to all the multiplicities, the lengths of part of lattice vectors cannot be obtained owing to systematic…
The Astrophysics Source Code Library (ASCL) is a free online registry of research codes; it is indexed by ADS and Web of Science and has over 1300 code entries. Its entries are increasingly used to cite software; citations have been…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
Ferroelectric oxide superlattices with complex topological structures such as vortices, skyrmions, and flux closure domains have garnered significant attention due to their fascinating properties and potential applications. However,…
Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…
We introduce a new class of graded rings extending the class of generalized Weyl algebras. These rings are orders in crossed products of the most general type, and we introduce their basic structure theory. We provide an extensive list of…
We search for signatures of past accretion events in the Milky Way in the recently published catalogue by Nordstrom et al.(2004), containing accurate spatial and kinematic information as well as metallicities for 13240 nearby stars. To…
AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy module, based on the Euclidean transport cost between…
Crystals which have a uniform distribution of defects are endowed with a Lie group description which allows one to construct an associated discrete structure. These structures are in fact the discrete subgroups of the ambient Lie group. The…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
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…
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational…
Accurate description of crystal structures is a prerequisite for predicting the physicochemical properties of materials. However, conventional X-ray diffraction (XRD) characterization often encounters intrinsic bottlenecks when applied to…
The interplay between crystal nucleation and the structure of the metastable fluid has been a topic of significant debate over recent years. In particular, it has been suggested that even in simple model systems such as hard or charged…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The Astrophysics Source Code Library (ASCL; ascl.net) is a free online registry of codes used in astronomy research; it currently contains over 900 codes and is indexed by ADS. The ASCL has recently moved a new infrastructure into…
Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown…
Computer simulations of simple model systems for liquid crystals are briefly reviewed, with special emphasis on systems of ellipsoids. First, we give an overview over some of the most commonly studied systems (ellipsoids, Gay-Berne…
In view of increased interest in object-oriented systems for describing coordinate information, we present a description of the data model used by the Starlink AST library. AST provides a comprehensive range of facilities for attaching…