Crystalk is an intelligent atomic structure editing agent that can translate intuitive natural language prompts into crystal structure modifications. By lowering the barrier for researchers and enabling samless communication with other AI agents, it aims to democrtize intuitive atomic manipulation and accelerate materials discovery.
git clone https://github.com/MatAgentHub/crystalk.git
cd crystalk
pip install uv
uv venv .venv
source .venv/bin/activate
uv pip install -e .
Set OpenAI api key:
export OPENAI_API_KEY="YOUR_API_KEY"
Set tavily search api key:
export TAVILY_API_KEY="YOUR_API_KEY"
Launch Crystalk app with a simple command:
crystalk-gui
If you prefer command-line mode:
crystalk in.cif "Make a 3x3x1 supercell." -o ./cif/edited_structure.poscar
This project was developed as part of the 2025 LLM Hackathon for Applications in Materials Science & Chemistry. We would like to thank the organizing team.
As this project is still in its early stages of development and many parts are incomplete, any contributions are highly welcome!