Research / Full-Stack AI
Materia - Agentic Materials Simulation Platform
A FastAPI, React 19, and Electron platform where a 23-tool function-calling agent turns natural-language requests into real materials-science workflows: VASP/DFT input generation, structure tools, relaxation, MD, elastic, phonon, and NEB simulations.
- ~26K LOC across backend and frontend with Celery/Redis jobs, JWT auth, Fernet-encrypted key storage, Docker, and CI.
- Validated 6 ML interatomic potentials across 60 relaxations at 2.65% mean volume deviation vs DFT references.
- Gemini 2.5 Flash achieved 100% first-tool selection and argument accuracy on a curated 39-prompt suite.
- FastAPI
- React 19
- Gemini
- Celery
- Redis
- Electron
- MACE
- MatterSim