相关论文: High-Pressure Crystal Structure Database
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labor-intensive or costly with success heavily depending on…
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vastness of chemical and structural space. We present a guided…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
Crystal structure prediction (CSP) is now increasingly used in discovering novel materials with applications in diverse industries. However, despite decades of developments and significant progress in this area, there lacks a set of…
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
Multiphoton photoreduction enables high-fidelity fabrication of complex 3D microstructures, yet reliable process-structure-property (PSP) prediction remains difficult because the available data are sparse, heterogeneous, and…
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…