CARBIDESCRYSTAL structureSTOICHIOMETRYLarge-density functional theory (DFT) databases are a treasure trove of energies, forces, and stresses that can be used to train machine-learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the AFLOW database to train ...
An extensive database of binary phase-diagrams, compounds, and metastable structures (the “binary alloy library” project) was created by using the AFLOW framework [8]. The generation of the library required several tens of millions of cpu hours. It currently contains over 150,000 alloy entries...
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is an important approach for studying phonon transport.8Its solution has posed a challenge for the last several decades. Callaway9and Allen47proposed models based on parameters that are fitted to experimental data. In 2003, Deinzer et al. used density functional perturbation theory (DFPT) to stu...
In this data descriptor article, we present a collection of data sets of different material properties taken from the AFLOW database. We describe them, the procedures that generated them, and their use as potential benchmarks. We provide a compressed ZIP file containing the data sets and a ...
DatabaseMaterials 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 generation of these materials, we developed The AFLOW Library of ...
DatabaseMaterials 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 generation of these materials, we developed The AFLOW Library of ...
All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures 鈥 sorted by prevalence 鈥 are extracted from the AFLOW-ICSD catalog to serve as future...
All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures - sorted by prevalence - are extracted from the AFLOW-ICSD catalog to serve as future ...
This article presents the updated version of the database, now including 288 standardized structures in 92 space groups. Similar to what was available on the web page before, we present a complete description of each structure, including the formulas for the primitive vectors, all of the basis ...