相关论文: The AFLOW Library of Crystallographic Prototypes

Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic…

The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of the inorganic crystal structures defined in the seven-volume…

The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent…

The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It…

Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…

The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters…

$\textit{A priori}$ prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically-competing structures at formation conditions. Large materials repositories $\unicode{x2014}$ housing…

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…

We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for…

The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…

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…

Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…

Flat band systems are currently under intense investigation in quantum materials, optical lattices, and metamaterials. These efforts are motivated by potential realization of strongly correlated phenomena enabled by frustration-induced flat…

The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…

Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…

The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to…

This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to…