Related papers: A Powder Diffraction-AI Solution for Crystalline S…
Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training directly on simulated diffractograms from databases such as the…
Knowledge gained through X-ray crystallography fostered structural determination of materials and greatly facilitated the development of modern science and technology in the past century. Atomic details of sample structures is achievable by…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…
We demonstrate a smart laser-diffraction analysis technique for particle mixture identification. We retrieve information about the size, geometry, and ratio concentration of two-component heterogeneous particle mixtures with an efficiency…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
We present a simplified model for dynamical diffraction of particles through a periodic thick perfect crystal based on repeated application of a coherent beam splitting unitary at coarse-grained lattice sites. By demanding translational…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
The structural solution problem can be a daunting and time consuming task. Especially in the presence of impurity phases, current methods such as indexing become more unstable. In this work, we apply the novel approach of semi-supervised…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
Structural response of crystals to an applied external perturbation is important as a key for understanding microscopic origin of physical properties. Experimental investigation of structural response is a great challenge for modern…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Faces-classes of grains, often referred to as topological features, largely dictate the evolution of polycrystalline microstructures during grain growth. Realising these topological features is generally an arduous task, often demanding…
While topological materials are not restricted to crystals, there is no efficient method to diagnose topology in non-crystalline solids such as amorphous materials. Here we introduce the structural spillage, a new indicator that predicts…
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…