AI for Science × Materials Physics
Physics-Grounded ML & LLM Agents · Scattering Data · Disorder Modeling · Scientific Software
I build ML and LLM tools for analyzing complex scattering data — grounded in real materials physics, from sample preparation and neutron/synchrotron/STM measurements to physics-based modeling. My niche is owning the path from material and measurement design to reproducible Python/browser/LLM workflows that produce defensible, structure-property insight rather than black-box predictions.
Capability map
Sample → signal → model → software: a connected toolkit for turning hard materials data into decisions.
Synthesis & Sample Prep
Prepare crystals, polycrystalline samples, and thin films; tune synthesis routes; handle air-sensitive workflows; and screen sample quality before beamtime or surface measurements.
Proof: Flux/CVT growth, glovebox synthesis, MBE prep.
Research projects →Scattering & Metrology
Design neutron, synchrotron, and STM measurements, then convert diffraction, PDF, diffuse, inelastic, low-temperature, and high-pressure data into structure-property constraints.
Proof: ORNL/SNS; neutron, synchrotron, STM studies.
Publications →Modeling & Interpretation
Use DFT, phonons, Reverse Monte Carlo, Rietveld/magnetic refinement, and symmetry analysis to test mechanisms for disorder, magnetism, topology, and lattice dynamics.
Proof: Nature Communications, JACS, PRB/PRR studies.
Publications →Scientific Software & AI
Build Python/HPC and browser-first tools with Pyodide/WebGPU/React, plus AI agents on top of them, with numbers and guardrails in tested code.
Proof: MATERIA, NEBULA3D, RMCProfile Workbench, RMC Phonon Dynamics.
Packages & tools →Scientific software I ship
Browser-first research tools for structure refinement and neutron/RMC/phonon analysis: local data, inspectable workflows, and reproducible outputs. How their AI agents are built →
MATERIA
Crystal & magnetic structure refinement in the browser — powder, single-crystal, and PDF on one engine, cross-checked against GSAS-II and PDFfit2, with an in-app AI Agent that works the fit through the page's own controls.
NEBULA3D
Cleans 3D neutron diffuse-scattering volumes and computes 3D-ΔPDF maps in the browser via Pyodide, with NEBULA Pilot, an AI agent that grades and tunes each stage within hard limits.
RMCProfile Workbench
Dashboard for RMCProfile/STOG refinements — live monitoring, space-group detection, WebGPU KDE slices, and an AI Copilot (beta) that answers questions by running the dashboard's own analyses.
RMC Phonon Dynamics
Harmonic phonon band structures, DOS, animated 3D modes, and simulated INS spectra inferred from RMC ensembles — GPU-accelerated in the browser with WebGPU.
📌 Recent highlights
- [Preprint] First-author arXiv preprint (2026, under review) on Mn3Sn, showing that correlated local disorder enables an anomalous Hall response forbidden by the average crystal and magnetic symmetry.
- [AI Agents] AI agents for scattering analysis: one design across my scattering tools — agents on tested scientific cores, with numbers and guardrails in code. Early, solo work, with its limits stated.
- [Software] MATERIA Workbench (public beta): crystal & magnetic structure refinement in the browser, cross-checked against GSAS-II and PDFfit2, with an in-app AI Agent whose changes you approve and can undo.
- [Publication] First-author Nature Communications (2026) study on Mn3Ga, revealing an intrinsic topological Weyl phase transition near room temperature driven by a magnetostructural transformation.
- [Software] Athanor (exploratory): a closed-loop prototype testing whether an LLM agent can help drive materials screening, compared against non-LLM baselines.
- [Software] NEBULA3D released: cleans 3D neutron diffuse-scattering data and computes 3D-ΔPDF maps of local disorder, in Python or the browser — now with NEBULA Pilot, an AI agent that grades and tunes the reduction.
- [Publication] First-author JACS (2024) study on kagome (Co,Fe)Sn, revealing coupling between short-range local disorder and a long-range antiferromagnetic transition.
- [Software] RMC Phonon Dynamics released: a browser app that infers harmonic phonon spectra from RMC model ensembles fitted to total-scattering data, with interactive dispersion, mode, and INS views.