# Recommendation of open source software that could build Heterostructure models visually?

I am looking for open-source software that could help me to build Heterostructure models visually, I've been working with BIOVIA Materials Studio before, but I got no valid license now, so I'd like to find some open-source alternative that works like BIOVIA Materials Studio. I tried the VESTA program, but it needs a lot of manual work to build a valid model for DFT calculation.
Any recommendation is welcome.

For example, in Materials studio, when creating a slab, I could set the parameter of HKL and thickness, then I could get the result, but in VESTA, I need to set some kind of transformation matrix and delete some atoms manually.

• I think it depends a bit on what you mean. Maybe you can include some screenshots or images of what you're trying to build? Jan 4 at 0:44
• Maybe if you could give an idea what BIOVIA was able to do for you, we could supply some assistance. ASE probably does this but not fully in GUI. Jan 7 at 17:08
• @TristanMaxson. I added some explanations about my thoughts.
– Jack
Jan 7 at 17:14
• Check out the LatticeMixer web-app latticemixer.com Here is a video showing it's demonstration: youtube.com/watch?v=OKRRmAPyX7w Jun 29 at 0:52

## 1 Answer

Not a fully GUI solution but if we can assume you get a primitive cell to work with, Atomic Simulation Environment can generate your surface.

For some extra spice, its common to want to make root surfaces such as $$\sqrt{2}$$x$$\sqrt{2}$$, so I included a final step which will do this assuming there is a valid $$\sqrt{2}$$x$$\sqrt{2}$$ to make. There is also a root_surface_analysis function if you are working with an unknown cell.

from ase.build import surface, root_surface
from ase.io import read
from ase.visualize import view

filename = "primitive.POSCAR"
layers = 4
miller = (1, 0, 0)
root = 2

atoms = read(filename)
surf = surface(atoms, miller, layers)

view(surf)

root_surf = root_surface(surf, root)

view(root_surf)