Related papers: Matching Crystal Structures Atom-to-Atom
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introduces the minimum and maximum atomic radii depending on the…
This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
Crystal structure prediction is now playing an increasingly important role in discovery of new materials. Global optimization methods such as genetic algorithms (GA) and particle swarm optimization (PSO) have been combined with first…
Crystal structure prediction (CSP) for inorganic materials is one of the central and most challenging problems in materials science and computational chemistry. This problem can be formulated as a global optimization problem in which global…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
Crystal-structure match (CSM), the atom-to-atom correspondence between two crystalline phases, is used extensively to describe solid-solid phase transition (SSPT) mechanisms. However, existing computational methods cannot account for all…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
Finding correspondences between shapes is a fundamental problem in computer vision and graphics, which is relevant for many applications, including 3D reconstruction, object tracking, and style transfer. The vast majority of correspondence…
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…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Crystal structure prediction is one of the major unsolved problems in materials science. Traditionally, this problem is formulated as a global optimization problem for which global search algorithms are combined with first principle free…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
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…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…