How to build a box?

[caolz]

I use clusters as a reference set and use dmol3 to calculate. There is no lattice information. I need to make a box by myself.
My idea is:
The coordinates are XYZ
x_min = min(X) - 8
x_max = max(X) + 8
y_min = min(Y) - 8
y_max = max(Y) + 8
z_min = min(Z) - 8
z_max = max(Z) + 8

lattice (x_max, y_min, z_min
x_min, y_max, z_min
x_min, y_min, z_max)

And in this way, the cluster structure is not in the middle of the lattice.

However, the program reports an error and needs to comply with the right-hand rule.

How can I solve this problem.

[njzjz]

DeePMD-kit supports training non-periodic structures. See #427 for details. We will add examples in the next major version.

[caolz]

Ok, when will it be updated?

[njzjz]

Also, this lattice is incorrect.

[caolz]

Is there any good way to build lattice?

[njzjz]

You can refer https://lammps.sandia.gov/doc/Howto_triclinic.html and (a b c) is what you want.
In your example, the correct one should be ((a,0,0), (0,b,0),(0,0,c)).

[caolz]

Thank you for your reply, I will refer to it.