mcpbeat

Relax

jinzhezenggroup/computational-chemistry-agent-dft-vasp-relax

Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.

426 tokens
context cost
the whole folder, loaded on every use
1
files
instructions only
0
copies elsewhere
how many repositories repackaged it
118
stars on the repo
on the repository, not the skill itself

Install

one command, takes just this skill from the repository 
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill relax

The instruction itself

7 sections, as written by the author

VASP Relaxation (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

  • POSCAR
  • INCAR
  • optional KPOINTS
  • POTCAR mapping/assembly instructions

It should not submit or execute jobs.

Relaxation intent is mandatory

Before assigning ISIF, classify user intent:

  • ion-only relaxation
  • cell+ion relaxation
  • low-dimensional/slab-style relaxation policy

If intent is ambiguous, ask for clarification.

Must provide

  • structure input
  • ENCUT
  • ISMEAR / SIGMA
  • relaxation controls: IBRION, NSW, EDIFFG, ISIF
  • k-point policy (KSPACING default or explicit mesh)
  • POTCAR mapping for each element

Usually should be explicit

  • EDIFF
  • NELM
  • PREC
  • LREAL
  • ISPIN / MAGMOM when relevant
  • IVDW when relevant

K-point policy

  • default: KSPACING in INCAR
  • generate KPOINTS only when explicit manual mesh is requested

Expected output

  • task directory with generated input files
  • explicit ISIF selection rationale
  • settings summary and assumptions
  • unresolved choices for user confirmation
  • handoff note to dpdisp-submit if execution is requested

How to use it

Copy the folder

Take jinzhezenggroup/computational-chemistry-agent-dft-vasp-relax from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

The agent identifies a skill by the name field in its header. Two skills with the same name cannot sit side by side — one of them will be ignored.