aflow4.1

Enter an ICSD number, an Aflowlib Unique IDentifier, or an advanced search expression such as “Fe & Si” to identify materials for computational investigation. aflow applies density functional theory (DFT) to examine their properties from a quantum-mechanical perspective. Instead of requiring each candidate to be studied as a separate, isolated case, it supports systematic exploration across collections of materials.

An informatics component organizes materials data and makes it usable during screening, helping users compare and investigate many candidates computationally. The framework is suited to students and educators learning computational materials science, as well as researchers exploring potential materials before selecting candidates for closer study. Its combination of DFT calculations and data-oriented screening distinguishes it from a workflow limited to individual calculations.

Developed and published by Hagen Eckert, aflow is Education software for Linux and is distributed under an open-source license. The current release is version 4.1. It runs on Linux systems with snapd and targets x86_64, also called amd64, architecture. Users should therefore have that operating-system environment and processor architecture available before installing it.