# @kalika/defects

Production-grade defect physics and surface science: point defects (vacancies,
interstitials, substitutionals, antisites, complexes), charged-defect
thermodynamics and finite-size corrections (Makov-Payne, Lany-Zunger, FNV),
dislocations (Volterra/Peierls-Nabarro), grain boundaries and CSL theory,
surface construction, adsorption and catalysis (d-band, BEP, volcano,
microkinetics, electrocatalysis), interface band alignment, transition-state
search (NEB/dimer/KMC), and alloy thermodynamics (SQS, cluster expansion, Monte
Carlo). Parity target: PyCDT, PyDEF, DASP, CatKit, and the defect/surface
modules of pymatgen.

## At a glance

- **Path:** `libs/kalika/defects`
- **Domain:** kalika (active)
- **Owner:** @GreyChimp
- **Docs:** [deep-dive](/docs/domains/kalika/deep-dive) ·
  [systems one-pager](/docs/systems/lib-kalika.md)
- **Nx project:** `@kalika/defects`

## Commands

```bash
pnpm nx test @kalika/defects
pnpm nx lint @kalika/defects
```

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