Related papers: $\texttt{Spglib}$: a software library for crystal …
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
In many classification problems it is desirable to output well-calibrated probabilities on the different classes. We propose a robust, non-parametric method of calibrating probabilities called SplineCalib that utilizes smoothing splines to…
Context. An automatic tool to derive structural parameters of semi-resolved star clusters located in crowded stellar fields in nearby galaxies is needed for homogeneous processing of archival frames. Aims. We have developed a program that…
Context: The huge and still rapidly growing amount of galaxies in modern sky surveys raises the need of an automated and objective classification method. Unsupervised learning algorithms are of particular interest, since they discover…
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they were synthesized or the conditions under which they…
In today's modern wide-field galaxy surveys, there is the necessity for parametric surface brightness decomposition codes characterised by accuracy, small degree of user intervention, and high degree of parallelisation. We try to address…
Inorganic crystals are periodic, highly-symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographic \emph{space group} and restricted to lie in specific…
A new section of databases and programs devoted to double crystallographic groups (point and space groups) has been implemented in the Bilbao Crystallographic Server (http://www.cryst.ehu.es). The double crystallographic groups are required…
We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…
The structure of the coincidence symmetry group of an arbitrary $n$-dimensional lattice in the $n$-dimensional Euclidean space is considered by describing a set of generators. Particular attention is given to the coincidence isometry…
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…
Modeling symmetry breaking is essential for understanding the fundamental changes in the behaviors and properties of physical systems, from microscopic particle interactions to macroscopic phenomena like fluid dynamics and cosmic…
OpenGM is a C++ template library for defining discrete graphical models and performing inference on these models, using a wide range of state-of-the-art algorithms. No restrictions are imposed on the factor graph to allow for higher-order…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation…
This article gives the construction and complete classification of all three-dimensional spherical manifolds, and orders them by decreasing volume, in the context of multiconnected universe models with positive spatial curvature. It…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
In this paper, we introduce CDL, a software library designed for the analysis of permutations and linear orders subject to various structural restrictions. Prominent examples of these restrictions include pattern avoidance, a topic of…
A semidefinite program (SDP) is a particular kind of convex optimization problem with applications in operations research, combinatorial optimization, quantum information science, and beyond. In this work, we propose variational quantum…