6 papers
Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis
Charles Rhys Campbell, Justin Ely, Jaehyung Lee +2
X-ray diffraction (XRD) is fundamental to structural materials characterization, yet transforming a raw powder pattern into a refined crystal structure still demands considerable d…
BatteryMat: a hierarchical machine-learning and DFT framework for average-voltage screening of lithium-ion cathode materials
Jaehyung Lee, Charles Rhys Campbell, Kent Zhang +1
Density functional theory (DFT) predicts cathode voltages accurately but does not scale to the combinatorial chemical spaces of modern materials databases, while pure machine-learn…
AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org
Jaehyung Lee, Justin Ely, Kent Zhang +3
Agentic AI systems increasingly connect large language models (LLMs) to external scientific tools, yet whether and when tool access improves prediction accuracy remains uncharacter…
AtomBench: A Benchmarking Framework for Generative Crystal Reconstruction Models in Conventional Superconductors
Charles Rhys Campbell, Aldo H. Romero, Kamal Choudhary
A key question in benchmarking generative crystal reconstruction models is how the amount and type of crystallographic information provided to a generative model affects its abilit…
SlaKoNet-VQD: A universal Slater-Koster tight-binding Hamiltonian for variational quantum band-structure calculations on near-term hardware
Akshaya Ajith, Jaehyung Lee, Charles Rhys Campbell +1
Variational quantum algorithms such as VQE and VQD are promising for near-term electronic structure calculations, but for periodic solids their reach is limited by the cost of buil…
RamanGPT: Bidirectional Mapping Between Crystal Structures and Raman Spectra with Graph Neural Networks and Generative Transformers
Frank M. Abel, Jaehyung Lee, Charles R. Campbell +1
Raman spectroscopy is one of the most accessible vibrational probes in materials laboratories, but its forward problem (structure to spectrum) is bottlenecked by the cost of densit…