Related papers: $\texttt{Spglib}$: a software library for crystal …
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
Spherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different fields of science and technology, from…
This paper considers the problem of clustering a collection of unlabeled data points assumed to lie near a union of lower-dimensional planes. As is common in computer vision or unsupervised learning applications, we do not know in advance…
Digital images from crystals, as projected from the third spatial dimension and recorded in atomic resolution with any kind of real-world microscope, feature necessarily broken symmetries of the translation-periodicity-restricted Euclidean…
In this era of diverse and heterogeneous computer architectures, the programmability issues, such as productivity and portable efficiency, are crucial to software development and algorithm design. One way to approach the problem is to step…
Clustering is a popular data mining technique that aims to partition an input space into multiple homogeneous regions. There exist several clustering algorithms in the literature. The performance of a clustering algorithm depends on its…
This technical report presents a comprehensive study of SDPT3, a widely used open-source MATLAB solver for semidefinite-quadratic-linear programming, which is based on the interior-point method. It includes a self-contained and consistent…
Semidefinite programs (SDPs) are a framework for exact or approximate optimization that have widespread application in quantum information theory. We introduce a new method for using reductions to construct integrality gaps for SDPs. These…
In recent years, the realm of crystalline materials has witnessed a surge in the development of generative models, predominantly aimed at the inverse design of crystals with tailored physical properties. However, spatial symmetry, which…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
Spin glass systems as lattices of disordered magnets with random interactions have important implications within the theory of magnetization and applications to a wide-range of hard combinatorial optimization problems. Nevertheless, despite…
SWIFTGalaxy is an open-source astrophysics module that extends SWIFTSimIO to analyses of particles belonging to individual galaxies simulated with SWIFT. It inherits from and extends the functionality of SWIFTSimIO's SWIFTDataset class. It…
Accurate supersymmetric spectra are required to confront data from direct and indirect searches of supersymmetry. \SUSEFLAV is a numerical tool which is capable of computing supersymmetric spectra accurately for various supersymmetric…
Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first…
Selecting a library out of numerous candidates can be a laborious and resource-intensive task. We present the $crypto_{lib}$ index, a tool for decision-makers to choose the best fitting cryptography library for a given context. To define…
The presence of symmetries of binary programs typically degrade the performance of branch-and-bound solvers. In this article, we derive efficient variable fixing algorithms to discard symmetric solutions from the search space based on…
This paper shows that a variety of software model-checking algorithms can be seen as proof-search strategies for a non-standard proof system, known as a cyclic proof system. Our use of the cyclic proof system as a logical foundation of…
The detection and characterization of filamentary structures in the cosmic web allows cosmologists to constrain parameters that dictates the evolution of the Universe. While many filament estimators have been proposed, they generally lack…
Periodic tilings play a role in the decorative arts, in construction and in crystal structures. Combinatorial tiling theory allows the systematic generation, visualization and exploration of such tilings of the plane, sphere and hyperbolic…
Block Gram-Schmidt algorithms serve as essential kernels in many scientific computing applications, but for many commonly used variants, a rigorous treatment of their stability properties remains open. This work provides a comprehensive…