Related papers: Identifying Crystal Structures Beyond Known Protot…
We applied the clustering technique using DTW (dynamic time wrapping) analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the microscopic structures of substituents introduced in the main phase of magnetic alloys. The…
Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…
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…
Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…
Crystal structures define how matter is organized at the atomic level. In the realm of crystalline inorganic materials, new structure types are rarely found, and most experimentally-realized structural motifs were established decades ago.…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as…
The interaction of a protein with its environment can be understood and controlled via its 3D structure. Experimental methods for protein structure determination, such as X-ray crystallography or cryogenic electron microscopy, shed light on…
Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As…
Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…
In a recent publication [D. P. Varn, G. S. Canright, and J. P. Crutchfield, Phys. Rev. B {\bf 66}:17, 156 (2002)] we introduced a new technique for discovering and describing planar disorder in close-packed structures (CPSs) directly from…
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…
Crystalline materials used in technological applications are often complex assemblies composed of multiple phases and differently oriented grains. Robust identification of the phases and orientation relationships from these samples is…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
Two novel (and proprietary) strategies for the structural identification of a nanocrystal from either a single high-resolution (HR) transmission electron microscopy (TEM) image or a single precession electron diffraction pattern are…
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…