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…

An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's $Crystal\ Lattice\ Structures$ web page, which…

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…

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…

AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy module, based on the Euclidean transport cost between…

$\textit{A priori}$ 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…

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…

The Astrophysics Source Code Library (ASCL) is a free online registry of research codes; it is indexed by ADS and Web of Science and has over 1300 code entries. Its entries are increasingly used to cite software; citations have been…

Here we describe the Astrophysics Source Code Library (ASCL), which takes an active approach to sharing astrophysical source code. ASCL's editor seeks out both new and old peer-reviewed papers that describe methods or experiments that…

Automated computational materials science frameworks rapidly generate large quantities of materials data useful for accelerated materials design. We have extended the data oriented AFLOW-repository API (Application-Program-Interface, as…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

We are members of the Astrophysics Source Code Library's Advisory Committee and its editor-in-chief. The Astrophysics Source Code Library (ASCL, ascl.net) is a successful initiative that advocates for open research software and provides an…

The Astrophysics Source Code Library (ASCL; ascl.net) is a free online registry of codes used in astronomy research; it currently contains over 900 codes and is indexed by ADS. The ASCL has recently moved a new infrastructure into…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

The high demand for computer science education has led to high enrollments, with thousands of students in many introductory courses. In such large courses, it can be overwhelmingly difficult for instructors to understand class-wide…

Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The…

Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it is one of the main obstacles for the development of effective…

The Astrophysics Source Code Library (ASCL, http://ascl.net/) is an online registry of over 700 source codes that are of interest to astrophysicists, with more being added regularly. The ASCL actively seeks out codes as well as accepting…