Related papers: PyLRO: A Python Calculator for Analyzing Long Rang…
We use a combination of neutron and X-ray total scattering measurements together with pair distribution function (PDF) analysis to characterise the variation in local structure across the orbital order--disorder transition in LaMnO$_3$. Our…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
\texttt{aurel} is an open-source Python package designed to \emph{au}tomatically calculate \emph{rel}ativistic quantities. It uses an efficient, flexible and user-friendly caching and dependency-tracking system, ideal for managing the…
Distinguishing between the left- and right-handed versions of a chiral molecule (enantiomers) is vital, but also inherently difficult. Traditional optical methods using elliptically or circularly polarized light rely on weak linear effects…
In this paper we describe COLIN, a forward-chaining heuristic search planner, capable of reasoning with COntinuous LINear numeric change, in addition to the full temporal semantics of PDDL. Through this work we make two advances to the…
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It…
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
Designing multi-functional alloys requires exploring high-dimensional composition-structure-property spaces, yet current tools are limited to low-dimensional projections and offer limited support for sensitivity or multi-objective tradeoff…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
We present a method for very fast repeated computations of higher-order cross sections in hadron-induced processes for arbitrary parton density functions. A full implementation of the method for computations of jet cross sections in…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
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…
Path integral Monte Carlo (PIMC) simulations are a cornerstone for studying quantum many-body systems. The analytic continuation (AC) needed to estimate dynamic quantities from these simulations is an inverse Laplace transform, which is…
Creating and maintaining computer readable geometries for use in Monte Carlo Radiation Transport (MCRT) simulations is an error-prone and time-consuming task. Simulating a system often requires geometry from different sources and modelling…
Leveraging machine learning (ML) to predict an initial solution for mixed-integer linear programming (MILP) has gained considerable popularity in recent years. These methods predict a solution and fix a subset of variables to reduce the…
We present an overview of Sherpa, an open source Python project, and discuss its development history, broad design concepts and capabilities. Sherpa contains powerful tools for combining parametric models into complex expressions that can…
This paper describes the design and implementation of Stingray, a library in Python built to perform time series analysis and related tasks on astronomical light curves. Its core functionality comprises a range of Fourier analysis…
Learned optimizers have been an active research topic over the past decade, with increasing progress toward practical, general-purpose optimizers that can serve as drop-in replacements for widely used methods like Adam. However, recent…
Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and material discovery. However, they are generally restricted to small systems owing to the heavy computational cost of…