VaspDefAnalysis is a Python toolkit designed to streamline the post-processing and analysis of point defects in materials using the Vienna Ab initio Simulation Package (VASP). It provides tools to interpret Kohn-Sham orbitals, extract key quantities, and visualize defect characteristics — making it easier to explore the electronic structure of defects in semiconductors and other materials.

• Simple point defect creation using ASE:

  • Easily set up defect supercells using the ASE (Atomic Simulation Environment)
  • Extract and interpret eigenvalues from VASP output

• Visualization Tools:

  • Plot eigenvalues and localization factors
  • Generate customizable, publication-ready graphs

• Materials Science Research:

  • Analyze and characterize point defects in semiconductors
  • Advance development of:
    • Electronic and optoelectronic devices
    • Single-photon emitters
    • Spin centers for quantum technologies

• Academic Use:

  • Support for education and research in solid-state physics and materials science

Arteta J.L.R [email protected]