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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 …
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 …