2 papers
cond-mat.mtrl-sci2026
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie +3
Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large comput…
cond-mat.mtrl-sci2025
XDXD: End-to-end crystal structure determination with low resolution X-ray diffraction
Jiale Zhao, Cong Liu, Yuxuan Zhang +4
Determining crystal structures from X-ray diffraction data is fundamental across diverse scientific fields, yet remains a significant challenge when data is limited to low resoluti…