I have been unable to find software for making surface calculations, so I currently perform surface calculations in LAMMPS by creating crystal structures in python, before rotating and cutting them into slabs then simulating. However, whilst trying to perform surface calculations on FePt L1$_0$ my python code wasn't rotating the crystal structure correctly. Trying to solve this issue is significantly slowing down my work, and I'm sure there is a better way of doing it.
What software is generally the best to use, what software or methods do you use?
For reference, I am using MEAM potentials for my calculations (it's a comparative study, doesn't have to be completely accurate), and all I really need is something which can make slabs and setup simulations in LAMMPS. Even just making the slabs is good enough, I'm happy porting it over to LAMMPS. To clarify, I am happy for any suggestion that covers:
- A program that can generate structures for input to LAMMPS only.
- A program that can generate structures and interface with LAMMPS itself.
- A program that can generate structures and performs calculations with its own code. For the above problem said program must be able to use MEAM potentials.
Although I have given my own problem in detail, I think it could be worthwhile listing almost anything that you personally use, or have used, so the community can use this post as a reference. When I have solved my own code's problems I will come back and list it as a github repo/ python package.