| name | defect-analysis |
| description | Use when the task is to analyze defect-related DFT results, including neutral defect formation energies, automatic defect-type inference, multi-species chemical-potential terms, stoichiometric changes, abundance estimates, candidate ranking, and compact markdown reports from pristine and defect calculations. Supports VASP, QE, and ABINIT-style inputs. |
Defect Analysis
Use this skill for defect-focused post-processing rather than generic workflow setup.
When to use
- estimate a neutral defect formation energy from pristine and defect calculations
- infer whether the defect looks vacancy-, interstitial-, substitutional-, or complex-like
- apply multi-species chemical-potential terms for substitutional or complex defects
- summarize how stoichiometry changes between pristine and defect cells
- quantify structural or volume change caused by a defect
- estimate compact abundance metrics under a temperature and site-density assumption
- analyze how abundance changes across a temperature window
- rank multiple defect candidates in balanced, abundant, substitutional, or strain-sensitive modes
- write a compact defect-analysis report from finished calculations
Supported backends:
- VASP-like directories with
OUTCAR and POSCAR
- QE-like directories with
.out and structural input blocks
- ABINIT-like directories with
.abo and .abi
Use the bundled helpers
scripts/analyze_defect_formation.py
Estimate a neutral defect formation energy, infer the defect type, and optionally estimate abundance metrics.scripts/analyze_defect_structure.py
Compare pristine and defect structures and summarize size, stoichiometry, and inferred defect type.scripts/analyze_defect_sensitivity.py
Sweep a temperature window and summarize abundance sensitivity.scripts/compare_defect_candidates.py
Rank multiple defect candidates with balanced, abundant, substitutional, or strain-sensitive heuristics.scripts/export_defect_report.py
Export a markdown defect-analysis report.
Guardrails
- Do not treat a neutral formation-energy estimate as a full charged-defect treatment.
- State the chemical potential convention explicitly.
- Distinguish raw energetic extraction from final physical interpretation.
