cakshat/MatSci-LLM-Agents

Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations, and crystal structure generation to accelerate innovative material design and analysis.

29
/ 100
Experimental

This project helps materials scientists and engineers automate complex materials analysis, simulation, and design tasks. You input natural language queries about materials properties or desired simulations. The system then integrates data from materials databases and runs specialized simulations to output detailed material properties, crystal structures, and simulation results.

No commits in the last 6 months.

Use this if you are a materials researcher or engineer looking to accelerate your workflow by automating data extraction, running simulations, or generating crystal structures using natural language prompts.

Not ideal if you need to run highly customized simulations that fall outside the scope of predefined tools or require deep manual intervention at each step.

materials-science materials-design computational-chemistry crystal-structure-prediction molecular-dynamics
Stale 6m No Package No Dependents
Maintenance 2 / 25
Adoption 5 / 25
Maturity 16 / 25
Community 6 / 25

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Stars

13

Forks

1

Language

Jupyter Notebook

License

MIT

Last pushed

May 01, 2025

Commits (30d)

0

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