相关论文: The AFLOW Library of Crystallographic Prototypes
We present a catalog of Galactic star clusters, associations and candidates with 10978 entries. This multi-band catalog was constructed over 20 years, starting with visual inspections on the Digital Sky Survey and incremented with the…
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and…
In ab-initio indexing, for a given diffraction/scattering pattern, the unit-cell parameters and the Miller indices assigned to reflections in the pattern are determined simultaneously. "Ab-initio" means a process performed without any good…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
We present a list of ``local'' axioms and an explicit combinatorial construction for the regular $B_2$-crystals (crystal graphs of highest weight integrable modules over $U_q(sp_4)$). Also a new combinatorial model for these crystals is…
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the…
Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…
Inspired by the success of Large Language Models (LLMs), the development of Large Atom Models (LAMs) has gained significant momentum in scientific computation. Since 2022, the Deep Potential team has been actively pretraining LAMs and…
Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…
We present a theoretical framework for new structural metamaterials we refer to as liquid structures: a topology of bistable mechanisms made up of a high number of cells that are sub-mechanisms composed of pseudo-rigid links and joints. The…
An instrument and software algorithm is described for the purpose of characterization of large single crystals at the Alignment Facility (ALF) of the ISIS spallation neutron source. We describe a method for both characterizing the quality…
We develop a general stability analysis for objective structures, which constitute a far reaching generalization of crystal lattice systems. We show that these particle systems, although in general neither periodic nor space filling, allow…
One of the greatest challenges facing our society is the discovery of new innovative crystal materials with specific properties. Recently, the problem of generating crystal materials has received increasing attention, however, it remains…
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…
Liquid crystal is a typical kind of soft matter that is intermediate between crystalline solids and isotropic fluids. The study of liquid crystals has made tremendous progress over the last four decades, which is of great importance on both…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
With the advent of self-driving labs promising to synthesize large numbers of new materials, new automated tools are required for checking potential duplicates in existing structural databases before a material can be claimed as novel. To…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…