5 papers
XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction
Hanyu Gao, Bin Cao, Yunyue Su +2
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose cons…
DeePAW: A universal machine learning model for orbital-free ab initio calculations
Tianhao Su, Shunbo Hu, Yue Wu +5
Developing universal machine learning models for ab initio calculations is the frontier of materials cutting edge research in the new era of artificial intelligence. Here, we prese…
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey
Zhixun Li, Bin Cao, Rui Jiao +9
Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design…
opXRD: Open Experimental Powder X-ray Diffraction Database
Daniel Hollarek, Henrik Schopmans, Jona Ãstreicher +21
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still pr…
SimXRD-4M: Big Simulated X-ray Diffraction Data Accelerate the Crystal Symmetry Classification
Bin Cao, Yang Liu, Zinan Zheng +3
Spectroscopic data, particularly diffraction data, contain detailed crystal and microstructure information and thus are crucial for materials discovery. Powder X-ray diffraction (X…