Alloy Theoretic Automated Toolkit (ATAT) Home Page

ATAT refers to a collection of alloy theory tools developped by Axel van de Walle, in collaboration with various research groups and with various sources of financial support.

This work is licensed under a Creative Commons Attribution-NoDerivatives 4.0 International License. More details regarding how the generic license terms applies in specific context of ATAT can be found here.

New!

• ATAT forum
• The Thermodynamic DataBase DataBase (TDBDB): A search engine for openly available TDB (Thermodynamic DataBase) files.
• New software tool for high-throughput CALPHAD (CALculation of PHAse Diagram) from first-principles: sqs2tdb (included in ATAT).
• New code for efficiently calculating melting points with ab initio methods: Solid Liquid in Ultra-Small Coexistence with Hovering Interface (SLUSCHI)
• New accelerated molecular dynamics code: Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States (SISYPHUS)

• Whole toolkit (Stable version)
• Beta version of the latest update
• Manual: [html] [pdf]
• Papers describing the algorithms in ATAT and its use:
  • [New sqs2tdb tool for CALPHAD-type calculations]
  • [New functionalities of ATAT]
  • [Overview of ATAT]
  • [the maps code]
  • [the emc2 code]
  • [the mcsqs code]
• References about ATAT BibTeX file.
• Slides of
  • invited talks at the TMS here and here and
  • a plenary talk at a CALPHAD meeting.
• Some tutorials:
  • A short tutorial.
  • A very nice tutorial by Martin Baker.