defect-calculation
•published 2026/03/13
Expert assistant for point defect calculations in semiconductors/insulators — supercell construction, bulk relaxation, defect structure generation, neutral/charged defect optimization, static calculations, finite-size corrections, formation energy diagrams, and SLURM job automation. Covers the full workflow with detailed operation logging.
📦 Install Skill
Command line install
Install directly with the `skills` CLI.
npx skills add Xinjing-Guo/defect-calculation/rootFile Explorer
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