Related papers: High-Pressure Crystal Structure Database
High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
The intricate microstructure serves as the cornerstone for the composition/processing-structure-property (CPSP) connection in multiphase alloys. Traditional alloy design methods often overlook microstructural details, which diminishes the…
The quest for room-temperature superconductivity has been a long-standing aspiration in the field of materials science, driving extensive research efforts. In this work, we present a novel hydride, YSc$_2$H$_{24}$, which is stable at high…
In the electronic packaging and energy storage sectors, the study of Cu6Sn5 intermetallic compound (IMC) is getting more attention. At temperatures above 186 oC, this IMC exists in a hexagonal closed packed (HCP) crystalline structure.…
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…
Single-particle cryo-electron microscopy (cryo-EM) has become a cornerstone of structural biology, enabling near-atomic resolution analysis of macromolecules through advanced computational methods. However, the development of cryo-EM…
Hierarchical clustering is one of the most powerful solutions to the problem of clustering, on the grounds that it performs a multi scale organization of the data. In recent years, research on hierarchical clustering methods has attracted…
Structure-Based Drug Design (SBDD) is a powerful strategy in computational drug discovery, utilizing three-dimensional protein structures to guide the design of molecules with improved binding affinity. However, capturing complex…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES) remains prohibitive for high-throughput searches. We…
Clustering procedures suitable for the analysis of very high-dimensional data are needed for many modern data sets. In model-based clustering, a method called high-dimensional data clustering (HDDC) uses a family of Gaussian mixture models…
Determining protein structures at an atomic level remains a significant challenge in structural biology. We introduce $\texttt{RecCrysFormer}$, a hybrid model that exploits the strengths of transformers with the aim of integrating…
In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires…
Stochastic modeling has become a popular approach to quantify uncertainty in flows through heterogeneous porous media. The uncertainty in heterogeneous structure properties is often parameterized by a high-dimensional random variable. This…
The purpose of continuum plasticity models is to efficiently predict the behavior of structures beyond their elastic limits. The purpose of multiscale materials science models, among them crystal plasticity models, is to understand the…
High-performance computing (HPC) has evolved over decades through multiple architectural transitions, from vector supercomputers to massively parallel CPU clusters and GPU-accelerated systems, continuously expanding the frontier of…
Solid-state hydrogen storage materials are promising candidates for safe and compact hydrogen storage; however, data-driven discovery in this field remains limited by the availability of large-scale, well-curated datasets. Here, we present…
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…
Defect phase diagrams provide a unified description of crystal defect states for materials design and are central to the scientific objectives of the Collaborative Research Centre (CRC) 1394. Their construction requires the systematic…