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I'm looking for a list of tools similar to ATAT which are available for creating random multi-component alloy inputs for DFT/MD.

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    $\begingroup$ +1 for the interesting question! But are you looking for a list of tools, or for a LAMMPS input file? This question would benefit from some clarification! $\endgroup$ Commented Jul 25, 2021 at 13:40
  • $\begingroup$ @NikeDattani Any input file for DFT calculations are easy to convert for lammps and viceversa, hence I want to explore on different practical tools to quickly generate random multi-component input file. Discussion on methodology along with above will be also fine. You can also edit this question based on your experience. $\endgroup$ Commented Jul 25, 2021 at 16:27
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    $\begingroup$ Okay, do you want the focus of your question to be about giving you an input file (software-input-file-request) or on recommending a list of tools that can create random multi-component alloy inputs for DFT/MD (software-recommendations)? $\endgroup$ Commented Jul 25, 2021 at 17:54
  • $\begingroup$ @NikeDattani recommending a list of tools that can create random multi-component alloy inputs for DFT/MD (software-recommendations) $\endgroup$ Commented Jul 26, 2021 at 0:36
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    $\begingroup$ Are you looking for a specific theory or method? ATAT has at least two methods that could apply to this question: cluster expansion and special quasirandom structures (SQS). Maybe you mean one of those or neither (see this question methods for disorder)? ATAT has a lot of features, so it would be helpful to know which you seek alternatives for and, if possible, what you need from an alternative that is not handled well by ATAT. $\endgroup$ Commented Jul 26, 2021 at 18:28

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There are a number of open-source and commercial software that can do a completely random substitution alloy.

In the open-source segment, you can try the python software: Pymatgen (https://pymatgen.org/). Atomsk (https://atomsk.univ-lille.fr/) is another great software to do this. I have tried to do this using Atomsk and it works perfectly.

In the commercial software segment, you can try the model builder routine of QuantumATK (https://www.synopsys.com/silicon/quantumatk.html).

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  • $\begingroup$ Is there a tutorial of using atomsk to generate solid solution supercell like Cd0.5Zn0.5S? $\endgroup$
    – Jack
    Commented Aug 15, 2022 at 16:54

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