How do I install the Materials Databases skill?

Run npx skillmds add majiayu000/materials-databases-2 in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

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Is Materials Databases free to use?

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Who published Materials Databases?

majiayu000 (@majiayu000) published this skill. Their other Agent Skills are listed on their SkillMD profile.

Materials Databases by majiayu000 — Agent Skill

Name: Materials Databases
Rating: 4.2 (5 reviews)
Author: majiayu000

Materials Databases

This skill group covers querying and using computational materials databases for structure retrieval, property screening, and phase diagram construction. It corresponds to VASPKIT menu 07 (tasks 702, 705) and leverages the Materials Project API (mp-api) and computational 2D materials databases.

majiayu000 c3efd51 2 files · 2.9 KB Updated Sep 9, 2026 567 repo stars

File contents

name: materials-databases description: Materials Databases Toolkit (2 sub-skills: 2d-semiconductors, materials-project)

Materials Databases Toolkit

Overview

Sub-Skills

Sub-Skill	Directory	Description
Materials Project	`materials-project/`	Query the Materials Project API (mp-api) for structures, properties, phase diagrams, and band gaps. Search by formula, composition, or property range. (VASPKIT 702)
2D Semiconductors	`2d-semiconductors/`	Access computational 2D semiconductor databases, screen 2D materials by band gap, stability, and electronic properties. (VASPKIT 705)

Method Decision Guide

Need a crystal structure for a known composition?
  --> materials-project/ (search by formula or mp-id)

Need to screen materials by band gap, formation energy, or other properties?
  --> materials-project/ (property-based queries)

Need a phase diagram or convex hull?
  --> materials-project/ (PhaseDiagram from mp-api entries)

Need 2D material structures or properties?
  --> 2d-semiconductors/ (specialized 2D databases)

Need to find stable 2D semiconductors for a specific application?
  --> 2d-semiconductors/ (screen by band gap, band edge alignment)

Common Prerequisites

mp-api package (pip install mp-api)
A valid Materials Project API key (set as MP_API_KEY environment variable)
pymatgen (structure handling, phase diagram analysis)
matplotlib (plotting)

---name: materials-databases-2description: This skill group covers querying and using computational materials databases for structure retrieval, property screening, and phase diagram construction. It corresponds to VASPKIT menu 07 (tasks 702, 705) and leverages the Materials Project API (mp-api) and computational 2D materials databases.--- --- name: materials-databases description: Materials Databases Toolkit (2 sub-skills: 2d-semiconductors, materials-project) --- # Materials Databases Toolkit ## Overview This skill group covers querying and using computational materials databases for structure retrieval, property screening, and phase diagram construction. It corresponds to VASPKIT menu 07 (tasks 702, 705) and leverages the Materials Project API (mp-api) and computational 2D materials databases. ## Sub-Skills | Sub-Skill | Directory | Description | |---|---|---| | Materials Project | `materials-project/` | Query the Materials Project API (mp-api) for structures, properties, phase diagrams, and band gaps. Search by formula, composition, or property range. (VASPKIT 702) | | 2D Semiconductors | `2d-semiconductors/` | Access computational 2D semiconductor databases, screen 2D materials by band gap, stability, and electronic properties. (VASPKIT 705) | ## Method Decision Guide ``` Need a crystal structure for a known composition? --> materials-project/ (search by formula or mp-id) Need to screen materials by band gap, formation energy, or other properties? --> materials-project/ (property-based queries) Need a phase diagram or convex hull? --> materials-project/ (PhaseDiagram from mp-api entries) Need 2D material structures or properties? --> 2d-semiconductors/ (specialized 2D databases) Need to find stable 2D semiconductors for a specific application? --> 2d-semiconductors/ (screen by band gap, band edge alignment) ``` ## Common Prerequisites - `mp-api` package (`pip install mp-api`) - A valid Materials Project API key (set as `MP_API_KEY` environment variable) - `pymatgen` (structure handling, phase diagram analysis) - `matplotlib` (plotting)

Frequently asked questions