Alloy Theoretic Automated Toolkit (ATAT) Home Page

ATAT is a generic name that 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 "P4" (Piecewise Polynomial Potential Partitioning) software for modeling mechanically unstable dynamically stabilized phases
• 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)

• The MIT Ab-initio Phase Stability code, developped in collaboration with Gerd Ceder's group, now at the University of California, Berkeley.
• The Eazy Monte Carlo Code, developped in collaboration with Mark Asta's group, now at the University of California, Berkeley.
• The Constituent Strain Extension, developped in collaboration with Alex Zunger's group, now at the University of Colorado, Boulder.

• Whole toolkit (Stable version)
• Beta version of the latest update
• Manual: [html] [pdf] [dvi]
• 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]
  • [the sqs2tdb code]
• References about ATAT BibTeX file.
• Slides of
  • an invited talk at the 2002 TMS annual meetings,
  • an invited talk at the 2004 TMS annual meetings and
  • a plenary talk at the 2017 CALPHAD meeting.
• A short tutorial.
• A nice tutorial by Martin Baker.