Related papers: $\texttt{Spglib}$: a software library for crystal …
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
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…
With the surge of multi- and manycores, much research has focused on algorithms for mapping and scheduling on these complex platforms. Large classes of these algorithms face scalability problems. This is why diverse methods are commonly…
Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global…
We present an open source Python library for simulating overlapping (i.e., blended) images of galaxies and performing self-consistent comparisons of detection and deblending algorithms based on a suite of metrics. The package, named…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the…
This paper provides the description of a novel, multi-purpose spline library. In accordance with the increasingly diverse modes of usage of splines, it is multi-purpose in the sense that it supports geometry representation, finite element…
Symmetry in mathematical programming may lead to a multiplicity of solutions. In nonconvex optimisation, it can negatively affect the performance of the branch-and-bound algorithm. Symmetry may induce large search trees with multiple…
Subgroup discovery (SGD) is presented here as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-science data. Specifically, we will be concerned with data…
We suggest new modification (we call it a noise reduction procedure) for Steinhardt parameters which are often used for detecting crystalline structures in computer simulation of solids and soft matter systems. We have also developed a new…
We present the CosmoBolognaLib, a large set of Open Source C++ numerical libraries for cosmological calculations. CosmoBolognaLib is a living project aimed at defining a common numerical environment for cosmological investigations of the…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
We present STELIB, a new spectroscopic stellar library, available at http://webast.ast.obs-mip.fr/stelib . STELIB consists of an homogeneous library of 249 stellar spectra in the visible range (3200 to 9500A), with an intermediate spectral…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
The quaternion Bingham distribution has been used to model preferred crystallographic orientation, or crystallographic texture, in polycrystalline materials in the materials science and geological communities. A primary difficulty in…
Libpsht (or "library for Performant Spherical Harmonic Transforms") is a collection of algorithms for efficient conversion between spatial-domain and spectral-domain representations of data defined on the sphere. The package supports…
Solution and analysis of mathematical programming problems may be simplified when these problems are symmetric under appropriate linear transformations. In particular, a knowledge of the symmetries may help reduce the problem dimension, cut…
We introduce SDPB: an open-source, parallelized, arbitrary-precision semidefinite program solver, designed for the conformal bootstrap. SDPB significantly outperforms less specialized solvers and should enable many new computations. As an…