automation

Streamline Materials Science with atomate2

Get computational materials science workflows with atomate2, a Python library for startup founders in materials science, with 325 GitHub stars.

From the repo · “atomate2 is a library of computational materials science workflows ”

357 stars+2★ this week163 forksPythonGuide quality 9/10 · reviewed Jul 13Updated 10/21/2026100% free · open source
What it does

Atomate2 is a Python library that provides computational materials science workflows for automating tasks such as data processing, simulation, and analysis.

When to use it
  • •When you need to automate repetitive tasks in materials science research
  • •When you want to integrate multiple materials science tools and workflows into a single pipeline
  • •When you need to scale up your materials science simulations and analysis
Ready-to-paste prompt
from atomate2 import io; workflow = io.read_workflow('workflow.yaml'); workflow.run()
Heads up: Make sure you have the necessary dependencies installed, including `pymatgen` and `fireworks`, which are required by atomate2, by running `pip install pymatgen fireworks` before installing atomate2
Saves to your device
Use with Claude
New

Skip the builder — one click puts this in Claude, Cursor, Antigravity and more.

✅ Light setup

Installs with a command or two; your AI agent can do it for you.

Try it instantly — no install
Claude Code
mkdir -p ~/.claude/skills/atomate2 && curl -fsSL https://workflowstacks.com/api/skills/atomate2/claude-skill -o ~/.claude/skills/atomate2/SKILL.md
Open in another AI app

Opens the app with this repo with the prompt ready to go — no copy-paste needed.

Connect the whole catalog (MCP)
claude mcp add --transport http workflowstacks https://workflowstacks.com/api/mcp

Adds a WorkflowStacks connector to Claude Code: search and load any skill here by chatting.

Quick Actions
Details
Creator
materialsproject
Language
Python
Category
automation
Published
10/22/2020

Are you the creator of this tool? and earn 85% of every sale.

Show it off in your README:

Featured on WorkflowStacks
[![Featured on WorkflowStacks](https://workflowstacks.com/api/badge/atomate2.svg)](https://workflowstacks.com/skills/atomate2?utm_source=github&utm_medium=badge)
🔥 Hot this week, in your inbox
Skills like this, every Monday.

The five fastest-growing open-source AI skills, ranked by GitHub star growth. One email a week, unsubscribe anytime.