Related papers: A Symmetry-orientated Divide-and-Conquer Method fo…

Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…

The discovery of new multicomponent inorganic compounds can provide direct solutions to many scientific and engineering challenges, yet the vast size of the uncharted material space dwarfs current synthesis throughput. While the…

Crystal structures can be predicted from first-principles using ab initio random structure searching AIRSS and density functional theory (DFT). AIRSS provides a method to sample the potential energy landscape and DFT provides a robust and…

Crystallisation is an important phenomenon which facilitates the purification as well as structural and bulk phase material characterisation using crystallographic methods. However, different conditions can lead to a vast set of different…

Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic patterns with strong Fedorov type…

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…

Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based…

We face a need of discovering a pattern in locations of a great number of points in a high-dimensional space. Goal is to group the close points together. We are interested in a hierarchical structure, like a B-tree. B-Trees are…

Standard planners for sequential decision making (including Monte Carlo planning, tree search, dynamic programming, etc.) are constrained by an implicit sequential planning assumption: The order in which a plan is constructed is the same in…

Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…

As computers get faster, researchers -- not hardware or algorithms -- become the bottleneck in scientific discovery. Computational study of colloidal self-assembly is one area that is keenly affected: even after computers generate massive…

In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…

This work is concerned with approximating matrix functions for banded matrices, hierarchically semiseparable matrices, and related structures. We develop a new divide-and-conquer method based on (rational) Krylov subspace methods for…

We present a divide-and-conquer version of the Cylindrical Algebraic Decomposition (CAD) algorithm. The algorithm represents the input as a Boolean combination of subformulas, computes cylindrical algebraic decompositions of solution sets…

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…

This paper introduces a method to extract a hierarchical tree representation from 3D unorganized polygonal data. The proposed approach first extracts a graph representation of the surface, which serves as the foundation for structural…

Symmetry is an implicit objective in structural form-finding that often reconciles efficiency and aesthetics. This paper identifies the symmetry of polyhedral diagrams in three-dimensional graphic statics (3DGS) as point groups and…

This article presents an automated method to quantify and detect symmetry elements in 2D patterns by means of image processing. Escher's woodcuts, a widely recognized didactic tool for crystallographic education of students, were used to…

As originally designed [Zhang & Donahue (2024), Acta Cryst. A80, 2370248.], after one cycle of calculation, the single-atom R1 (sR1) method required a user to intelligently determine a partial structure to start the next cycle. In this…

In this paper we propose and study a new complexity model for approximation algorithms. The main motivation are practical problems over large data sets that need to be solved many times for different scenarios, e.g., many multicast trees…