Related papers: Matching Crystal Structures Atom-to-Atom
The graph is one of the most widely used mathematical structures in engineering and science because of its representational power and inherent ability to demonstrate the relationship between objects. The objective of this work is to…
We consider the Euclidean bi-chromatic matching problem in the dynamic setting, where the goal is to efficiently process point insertions and deletions while maintaining a high-quality solution. Computing the minimum cost bi-chromatic…
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
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…
Generically, a fully measured elasticity tensor has no material symmetry. For single crystals with a cubic lattice, or for the aeronautics turbine blades superalloys such as Nickelbased CMSX-4, cubic symmetry is nevertheless expected. It is…
Crystals and quasicrystals can be characterized by an order that is a purely geometric property of an instantaneous configuration, independent of particle dynamics or interactions. Glasses, on the other hand, are ostensibly amorphous…
This paper presents a new distance geometry algorithm for calculating atomic coordinates from estimates of the interatomic distances, which maintains the positions of the atoms in a known rigid substructure. Given an $M \times 3$ matrix of…
This monograph introduces key concepts and problems in the new research area of Periodic Geometry and Topology for materials applications.Periodic structures such as solid crystalline materials or textiles were previously classified in…
Micrometre sized colloidal particles can be viewed as large atoms with tailorable size, shape and interactions. These building blocks can assemble into extremely rich structures and phases, in which the thermal motions of particles can be…
A procedure for the construction and the classification of multilattices in arbitrary dimension is proposed. The algorithm allows to determine explicitly the location of the points of a multilattice given its space group, and to determine…
The precise tracking of micron sized colloidal particles - held in the vicinity of each other using optical tweezers - is an elegant way to gain information about the particle-particle pair interaction potential. The accuracy of the method,…
Various packing problems and simulations of hard and soft interacting particles, such as microscopic models of nematic liquid crystals, reduce to calculations of intersections and pair interactions between ellipsoids. When constrained to a…
We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables to directly compare different atomic environments with an arbitrary number of…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
We propose an efficient algorithm to analyze $3D$ atomic resolution crystal images based on a fast $3D$ synchrosqueezed wave packet transform. The proposed algorithm can automatically extract microscopic information from $3D$ atomic…
The defect morphology is an essential aspect of the evolution of crystals' microstructure and its response to stress. Existing methods either only report defect concentration or characterize only some of the defect morphologies. The need…