Hello dear friends

My question is exactly about generating “Graphyne”, a 2D allotrope of carbon, using LAMMPS or ATOMSK. I already know how to do work with ATOMSK and VMD, to generate graphene or other 2D crystals, and also I’m familiar with LAMMPS and how to use it to make porous sheets, NOT a perfect sheet such as graphene. Actually what I need is to learn an algorithm to generate a 2D structure with an arbitrary arrangement of atoms.

Regards,

Toon

Hello dear friends

My question is exactly about generating “Graphyne”, a 2D allotrope of carbon, using LAMMPS or ATOMSK.

as for any regular structures, you could “draw” or otherwise construct a unit cell and then replicate it. if you use a force field without explicit bonds (probably a good idea), then it should be really straightforward.

I already know how to do work with ATOMSK and VMD, to generate graphene or other 2D crystals, and also I’m familiar with LAMMPS and how to use it to make porous sheets, NOT a perfect sheet such as graphene. Actually what I need is to learn an algorithm to generate a 2D structure with an arbitrary arrangement of atoms.

that is a very different request. you really need to make up your mind and ask more precise questions. as for this second request, you could just generate 2d random positions (probably best through a custom script) with overlap avoidance and up to a required density. or you could create a dense/regular geometry and then remove atoms at random positions.

in summary, i don’t think there is much of an “algorithm” needed, but just some common sense and logical thinking while using the the features of the tools you have available creatively.

axel.