DefectSkills: Guiding AI agents through first-principles calculations for point defects in semiconductors and insulators

Abstract

First-principles defect calculations can now be performed autonomously by AI agents, enabled by established computational methods and open-source Python toolkits. However, reliable and repeatable defect calculations require clear scientific and technical guidance that helps agents resolve ambiguities and avoid errors in calculation setup, execution, postprocessing, and analysis. Here, we present DefectSkills, a set of structured prompts that provides human-in-the-loop guidance to AI agents performing first-principles calculations of point defects in semiconductors and insulators using the Vienna Ab initio Simulation Package (VASP). The prompts encode human expertise and guide agents through unit-cell relaxation, electronic-structure and dielectric calculations, phase-stability and chemical-potential analysis, charged-defect supercell generation and calculations, finite-size corrections, formation-energy calculations and thermodynamic analysis, and data backup. By packaging this expertise as reusable agent skills, DefectSkills supports consistent workflow execution across agentic AI systems and reproducible defect calculations.