Related papers: $\texttt{Spglib}$: a software library for crystal …
Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial…
We describe the scientific motivation behind, and the methodology of, the Stanford Cluster Search (StaCS), a program to compile a catalog of optically selected clusters of galaxies at intermediate and high (0.3 < z < 1) redshifts. The…
DScribe is a software package for machine learning that provides popular feature transformations ("descriptors") for atomistic materials simulations. DScribe accelerates the application of machine learning for atomistic property prediction…
This paper introduces PolyDiM, an open-source C++ library tailored for the development and implementation of polytopal discretization methods for partial differential equations. The library provides robust and modular tools to support…
Molecular crystal structure prediction (CSP) seeks the most stable periodic structure given the chemical composition of a molecule and pressure-temperature conditions. Modern CSP solvers use global optimization methods to search for…
Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…
Software module clustering is an unsupervised learning method used to cluster software entities (e.g., classes, modules, or files) with similar features. The obtained clusters may be used to study, analyze, and understand the software…
The reader is informed about a method for the objective identification of the plane symmetry group of a "noisy" crystal pattern. Without giving numerical details, this information theory based method is applied to two beautiful pieces of…
A crystallographic cell is a representation of a lattice, but each lattice can be represented just as well by any of an infinite number of such unit cells. Searching for matches to an experimentally determined crystallographic unit cell in…
Dedicated treatment of symmetries in satisfiability problems (SAT) is indispensable for solving various classes of instances arising in practice. However, the exploitation of symmetries usually takes a black box approach. Typically,…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
3D microstructural datasets are commonly used to define the geometrical domains used in finite element modelling. This has proven a useful tool for understanding how complex material systems behave under applied stresses, temperatures and…
We applied computer analysis to classify the broad morphological type of ~3,000,000 SDSS galaxies. The catalog provides for each galaxy the DR8 object ID, right ascension, declination, and the certainty of the automatic classification to…
Crystal structure prediction (CSP) is now increasingly used in discovering novel materials with applications in diverse industries. However, despite decades of developments and significant progress in this area, there lacks a set of…
We have developed observation control software for the Immersion GRating INfrared Spectrometer (IGRINS) slit-viewing camera module, which maintains the position of an astronomical target on the spectroscopic slit. It is composed of several…
The paper surveys highlights of the ongoing program to classify discrete polyhedral structures in Euclidean 3-space by distinguished transitivity properties of their symmetry groups, focussing in particular on various aspects of the…
In this paper, for the first time, we introduce the concept of skyblocking, which aims to efficiently identify the "most preferred" blocking scheme in terms of a given set of selection criteria for entity resolution blocking. To capture all…
Braidlab is a Matlab package for analyzing data using braids. It was designed to be fast, so it can be used on relatively large problems. It uses the object-oriented features of Matlab to provide a class for braids on punctured disks and a…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…