How to use the random_alloy function in dpgen?

[XTUer008]

I found the description "create_random_alloys" in the dpgen/data/tools/create_random_disturb.py. And some of the presentations about dpgen simply mentioned the "Random Alloy, surface" and "Random Alloy, bulk". How can I set the relevant parameters to use this funcion.
Thanks.

[AnguseZhang]

You can use dpgen init_bulk to prepare perturbed bulk systems and dpgen init_surf to prepare surf structures.
Please refer to the manual and search for init_bulk and init_surf

[XTUer008]

Thanks for your help.
It looks like that the perturbation of atoms is based on the origin atomic positions, rather than interchange of positions of different kinds of atoms. Actually, I want to achieve the latter one.

[AnguseZhang]

You can tell your needs more specifically.
See https://github.com/deepmodeling/dpdata and search "perturb" and "replace". Can the function "replace" meet your needs?

[XTUer008]

I try to run a training about amorphous alloys, therefore, I want to creat random alloy structures as inital bulk samples.
I think the "replace" fuction able to meet my requirements, and I will try right away.
Thanks again.

[jaejae9804]

Hi, I realize this discussion had been uploaded quite a while ago. Im facing the same problem here. What I need is initial bulk structures with lattice points occupied by 3 types of atoms, randomly. May I ask how you were able to overcome this kind of difficulty?