A tool for calculation of diffraction patterns for atomistic models
Debyer is software for calculation of diffraction patterns and PDFs from a set of atomic positions.
Typically, the atomic positions are:
- the result of molecular dynamics or other simulations,
- or simply a geometrical model of investigated structure (i.e. just positions are generated, no interactions or time evolution -- such modeling is sometimes used in analysis of experimental diffraction data).
Even tens of millions of atoms can be handled.