Create point defects (interstitials, substitutes, vacancies)

If you like the app, pleace cite: Lebeda, Miroslav, et al. XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures. Applied Crystallography, 2025, 58.5.

Create point defects in crystal structure using online broswer-based application (XRDlicious module)

Upload your crystal structure (CIF, POSCAR, LMP) or retrieve it from MP, AFLOW, COD databases and automatically create desired concentrations of point defects (interstititals, vacancies, substitutes). 

  • Interstitials can be introduced using either the Voronoi method (slower, suited for smaller structures) or a grid-based search (faster, suitable for larger structures)
  • Defects can be placed at positions that are farthest apart, closest together, moderately spaced, or randomly distributed using greed points algorithm.
  • More structures for the same point defect concentration can be generated at once with random seeds
  • Structures can be download either in CIF, POSCAR, LMP, XYZ (with lattice) formats