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pymatgen

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

0 downloads 0 views Updated Oct 31, 2026 v1.0.0
pymatgen skill cover

Overview

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

Source: https://github.com/DenDen047/claude-scientific-skills · MIT LICENSE · © 2025 K-Dense Inc.

System prompt

Preview redacted

The instruction block that defines the agent's role, rules and output format.

system-prompt.txt 
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User prompt template

Fill in the variables and send it to run the skill: {{variables}}

user-template.txt 
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Variables

Name Required Description Example

Full skill configuration

Redacted preview

The standard .aiskill file in JSON and YAML.

pymatgen.aiskill (JSON) 
{
  "format": "aiskill/v1",
  "skill": {
    "name": "pymatgen",
    "slug": "pymatgen",
    "version": "1.0.0",
    "description": "Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.",
    "category": "Research",
    "tags": [
      "research-science"
    ],
    "platforms": [
      "chatgpt",
      "claude-code",
      "cursor"
    ],
    "tested_environment": "Agent Skills convention (SKILL.md) — works with Claude Code, Cursor, ChatGPT/Codex and compatible agents",
    "license": "MIT LICENSE"
  },
  "prompts": {
    "system": "████████████████████████████████████████████████████████████████████████████████████████████████",
    "user_template": "██████████"
  },
  "variables": [],
  "install": {
    "steps": [
      {
        "title": "Download & unzip",
        "detail": "Download the .zip package from SkillVault and unzip it. The pymatgen/ folder contains SKILL.md plus any companion scripts, references and assets."
      },
      {
        "title": "Copy into your agent skills directory",
        "detail": "Move the folder into your agent's skills directory — e.g. ~/.claude/skills/ (Claude Code), .codex/skills/, .cursor/skills/ or your project's .claude/skills/ folder — then restart or reload the session."
      },
      {
        "title": "Use it",
        "detail": "Describe the task in natural language; the agent loads the skill automatically when the request matches the skill description."
      }
    ]
  },
  "usage": {
    "steps": []
  },
  "metadata": {
    "author": "SkillVault",
    "source": "https://skillvault.top/skills/pymatgen",
    "exported_at": "2026-11-03T07:42:48.317Z"
  }
}
pymatgen.aiskill (YAML) 
format: aiskill/v1
skill:
  name: pymatgen
  slug: pymatgen
  version: 1.0.0
  description: >-
    Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure,
    DOS, Materials Project integration, format conversion, for computational materials science.
  category: Research
  tags:
    - research-science
  platforms:
    - chatgpt
    - claude-code
    - cursor
  tested_environment: >-
    Agent Skills convention (SKILL.md) — works with Claude Code, Cursor, ChatGPT/Codex and
    compatible agents
  license: MIT LICENSE
prompts:
  system: ████████████████████████████████████████████████████████████████████████████████████████████████
  user_template: ██████████
variables: []
install:
  steps:
    - title: Download & unzip
      detail: >-
        Download the .zip package from SkillVault and unzip it. The pymatgen/ folder contains
        SKILL.md plus any companion scripts, references and assets.
    - title: Copy into your agent skills directory
      detail: >-
        Move the folder into your agent's skills directory — e.g. ~/.claude/skills/ (Claude Code),
        .codex/skills/, .cursor/skills/ or your project's .claude/skills/ folder — then restart or
        reload the session.
    - title: Use it
      detail: >-
        Describe the task in natural language; the agent loads the skill automatically when the
        request matches the skill description.
usage:
  steps: []
metadata:
  author: SkillVault
  source: https://skillvault.top/skills/pymatgen
  exported_at: "2026-11-03T07:42:48.317Z"

Installation guide

  1. 1

    Download & unzip

    Download the .zip package from SkillVault and unzip it. The pymatgen/ folder contains SKILL.md plus any companion scripts, references and assets.

  2. 2

    Copy into your agent skills directory

    Move the folder into your agent's skills directory — e.g. ~/.claude/skills/ (Claude Code), .codex/skills/, .cursor/skills/ or your project's .claude/skills/ folder — then restart or reload the session.

  3. 3

    Use it

    Describe the task in natural language; the agent loads the skill automatically when the request matches the skill description.

How to use

Platform compatibility

ChatGPT GPTs

OpenAI

Paste the system prompt into the GPT "Instructions" field and keep the user template as your starter message.

Official docs

Claude Code

Anthropic

Save the exported .aiskill JSON as a skill file in your project or paste the system prompt into CLAUDE.md / a slash-command markdown file.

Official docs

Cursor

Anysphere

Copy the system prompt into .cursor/rules/*.mdc (or Project Rules in Settings) and reference the user template in your agent prompts.

Official docs

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