automation

Streamline Materials Science with atomate2

Get computational materials science workflows with atomate2, a Python library for startup founders in materials science.
338 stars155 forksPythonGuide quality 9/10Updated 8/17/2026100% 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.

What's inside — free to inspect

No purchase needed

Read the entire source before you build — unlike paid marketplaces that hide it behind a buy button.

12
top-level files
6
folders
636.7M
source size
Other
license
Key files
.pre-commit-config.yaml
README.md
File tree
.github/
applications/
docs/
src/
tests/
tutorials/
.codecov.yml
.gitattributes
.gitignore
.pre-commit-config.yaml
ADMIN.md
CHANGELOG.md
citation.cff
CODE_OF_CONDUCT.md
CONTRIBUTING.md
LICENSE
pyproject.toml
README.md
Quick Actions
Details
Creator
materialsproject
Language
Python
Category
automation
Published
10/22/2020

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