Extract structured metadata from SKILL.md frontmatter for the VASP skill unit.
npx skills add https://github.com/Hongyu-yu/matsci-ai-skills --skill vasp-hongyu-yu
Please help me install this Agent Skill. Skill: vasp Source: https://github.com/Hongyu-yu/matsci-ai-skills/tree/main/skills/vasp Command: npx skills add https://github.com/Hongyu-yu/matsci-ai-skills --skill vasp-hongyu-yu
This skill enables researchers to generate VASP input files (INCAR, POSCAR, KPOINTS, POTCAR), choose reliable parameters, and build robust DFT workflows to produce accurate results.
Provide your target material and calculation type, and I will generate the full VASP input setup and a recommended workflow.
High-intent search queries and answers about installing and using this skill.
To generate VASP input files, provide your target material and calculation type. The skill auto-creates INCAR, POSCAR, KPOINTS, and POTCAR templates aligned to your system type for DFT workflows.
For VASP structural relaxation, the skill recommends reliable parameters including ENCUT, ISMEAR, EDIFF, ISIF, and NSW settings tailored to your specific system and calculation type.
DFT workflow templates cover end-to-end processes for common materials science calculations including relaxation, static, DOS, band structure, MD, and phonons with best-practice guidelines.
To choose convergence settings, the skill provides parameter guidance for KPOINTS and ENCUT based on your specific system type and target calculation to ensure accurate DFT results.
Yes, the VASP setup skill supports molecular dynamics and phonon calculations by generating appropriate input templates and recommending tailored parameters for these specific calculation types.
Automated VASP input generation provides templates and parameter recommendations, but users must verify pseudopotentials and convergence criteria manually to ensure robust DFT workflow accuracy.
jinzhezenggroupGenerate VASP relaxation input sets from a user structure and DFT settings.
SciMate-AIAutomate construction and validation of VASP four-file input workflows for HPC clusters.
learningmatter-mitCalculate DFT band structures and DOS from atomate2/VASP outputs.
jaechang-hitsAnalyze crystal structures and query DFT properties via the Materials Project API.
