Usage for Alloy

[XinYu73]

Hello,

I’m interested in using this MC package for simulating alloy systems. Could you please let me know if the package supports atomic swap moves? If it does, it would be very helpful if you could provide an example or point me to relevant documentation.

Thank you very much for your help!

[potus28]

Hi @XinYu73 ,

Thank you for the interest in our code! Alloys would be a very interesting system to study with ASE-MC. We do not have swap moves currently implemented in ASE-MC at this time; however, you can write a custom move and include that in your ASE-MC simulation. Please refer to the biphenyl example as to how to build and implement a custom move in simulation, and if you run into any issues, please let us know. Thanks!

[nraimsu]

@XinYu73 Identity-switch moves may be more efficient (and easier to implement) for alloys if you only want to explore single-phase systems.

[XinYu73]

Thank you for your rapid reply. Over the past few days, I found that CLEASE (https://clease.readthedocs.io/en/stable/
) supports atomic-swap Monte Carlo with various ASE calculators, so I will use this code first.