Add to ORKGa b s t r a c t 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 nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present AFLOW (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The AFLOW software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its ...
Enabling computer-driven materials design to find and create materials with advanced properties from...
The computational prediction and analysis of crystal structures is a vital aspect of materials scien...
a b s t r a c t The use of high-throughput density functional theory (DFT) calculations to screen fo...
Empirical databases of crystal structures and thermodynamic properties are fundamental tools for mat...
Improvements in computational resources over the last decade are enabling a new era of computational...
<p>Recently, in materials innovations, computational methods are used more frequently than in past d...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
The near-exponential expansion in computing resources over the last few decades has enabled a rapid ...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
Essential materials properties can now be assessed through ab initio methods. When coupled with the ...
Most materials found in nature have their atoms arranged in a regular and repeated pattern known as ...
In materials science, the first principles modeling, especially density functional theory (DFT), ser...
Progress in the discovery of new materials has recently been driven by the development of reliable q...
Machine learning approaches, enabled by the emergence of comprehensive databases of materials proper...
Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include solvent ...
Enabling computer-driven materials design to find and create materials with advanced properties from...
The computational prediction and analysis of crystal structures is a vital aspect of materials scien...
a b s t r a c t The use of high-throughput density functional theory (DFT) calculations to screen fo...
Empirical databases of crystal structures and thermodynamic properties are fundamental tools for mat...
Improvements in computational resources over the last decade are enabling a new era of computational...
<p>Recently, in materials innovations, computational methods are used more frequently than in past d...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
The near-exponential expansion in computing resources over the last few decades has enabled a rapid ...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
Essential materials properties can now be assessed through ab initio methods. When coupled with the ...
Most materials found in nature have their atoms arranged in a regular and repeated pattern known as ...
In materials science, the first principles modeling, especially density functional theory (DFT), ser...
Progress in the discovery of new materials has recently been driven by the development of reliable q...
Machine learning approaches, enabled by the emergence of comprehensive databases of materials proper...
Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include solvent ...
Enabling computer-driven materials design to find and create materials with advanced properties from...
The computational prediction and analysis of crystal structures is a vital aspect of materials scien...
a b s t r a c t The use of high-throughput density functional theory (DFT) calculations to screen fo...