Overview
TritonDFT is a multi-agent framework that turns a natural-language materials question into an end-to-end density-functional-theory workflow. From a browser, it plans calculations, generates Quantum ESPRESSO inputs, runs HPC jobs, checks convergence, analyzes properties, and refines the accuracy–cost trade-off.
Key resultA single browser interface coordinates the complete Plan–Execute–Refine loop while keeping the scientific workflow inspectable.
My contributionMulti-agent DFT workflow development and materials-science validation.
Research question
Can an AI system manage a complete density-functional-theory workflow while keeping every scientific decision inspectable?
Approach
- A four-agent Planner, Executor, Analyzer, and Refiner architecture
- Natural-language planning and Quantum ESPRESSO input generation
- HPC execution, output parsing, validation, and convergence checks
- Pareto refinement of cutoffs, k-point grids, functionals, accuracy, and cost
What emerged
- Specialized agents can coordinate the full Plan–Execute–Refine loop through one browser interface.
- TritonDFT reduces repetitive steps that ordinarily take researchers minutes or hours to seconds or minutes.
- DFTBench evaluates scientific expertise, HPC knowledge, optimization trade-offs, and cost efficiency.
- The platform produces inspectable workflows and publication-ready results while preserving scientific control.
Live application
Try TritonDFT
Use the live interface here, or open it in a new tab for the full workspace.