The issue of using the CSP model.

[Ruziy]

Good afternoon, developers, I have trained the CSP_MP_20 model. To check the quality of the model, I would like to set the parameters for my alloy.

Obviously, the data is too large to transfer as parameters to the CSP, could you tell me where I miscalculated in counting the number of atoms? It would be great if you could suggest an algorithm for counting atoms from an alloy! Thanks

[Ruziy]

To add to my question: the basic structure of a crystal lattice often has the position of atoms at the vertices of the lattice
For example:

But all those structures that I generated through CSP have a slightly different structure, without atoms at the vertices of the lattice, are there any thoughts on this?

[ClaudioZeni]

Transferring this to Q&A