Related papers: Crystal structure prediction using ab initio evolu…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
The ability to predict the morphology of crystals formed by chemical reactions is of fundamental importance for the shape-controlled synthesis of nanostructures. Based on the atomistic mechanism for crystal growth under different driving…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…
Crystal structures can be predicted from first-principles using ab initio random structure searching AIRSS and density functional theory (DFT). AIRSS provides a method to sample the potential energy landscape and DFT provides a robust and…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the…