Create point defects in crystal structure using online broswer-based application (XRDlicious module)
Access the application here 🔬 XRDlicious point defects generator
(https://xrdlicious-point-defects.streamlit.app/)
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