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Research / Full-Stack AIEmbargoed research

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.

Public demo deferred until publication

Overview

Materia is a research-grade materials-simulation platform that wraps complex computational workflows in a usable web and desktop experience.

The page stays embargo-safe: it focuses on architecture, role, validation strategy, and high-level results without exposing private code or unpublished research details.

Impact

  • ~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.

What it shows

  • Production-style AI engineering with a real tool-calling agent instead of a toy chatbot.
  • Full-stack ownership across API design, job orchestration, frontend workflows, desktop packaging, and validation.
  • A strong bridge between scientific software and usable product design.

Demo plan

  • Private walkthrough video while the project is embargoed.
  • After clearance, a public case-study demo or limited hosted flow with sensitive workflows removed.

Stack