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For questions about matter modeling software.

24 votes
3 answers
3k views

How to calculate diffraction pattern from a model of unit cell?

I remember that 20+ years ago we used a program called Powder Cell to calculate diffraction patterns from models of materials (for example, to compare it with experimental data from powder diffraction …
marcin's user avatar
  • 1,895
22 votes
3 answers
1k views

What tools are used for the preparation of grain boundary models?

What methods and tools are used for building models of grain boundaries? I mean initial models that are then optimized using molecular dynamics potentials or a different methods. When I was involved …
marcin's user avatar
  • 1,895