Related papers: HEX: High-pressure Elemental Xstals, a complete Da…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
The reason behind the remarkable properties of High-Entropy Alloys (HEAs) is rooted in the diverse phases and the crystal structures they contain. In the realm of material informatics, employing machine learning (ML) techniques to classify…
Determining crystal structures from X-ray diffraction data is fundamental across diverse scientific fields, yet remains a significant challenge when data is limited to low resolution. While recent deep learning models have made…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…
We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…
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…
High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded…
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…
The discovery of high-$T_c$ conventional superconductivity in high-pressure hydrides has helped establish computational methods as a formidable tool to guide material discoveries in a field traditionally dominated by serendipitous…
Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials discovery. In this work, we introduce \emph{deCIFer}, an…
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…
We report on the determination of high-pressure elasticity from thermal diffuse x-ray scattering of magnesium oxide at pressures up to 28 GPa. We find that the full elasticity tensor as a function of pressure can be extracted from x-ray…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse-grained level. The more…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…