4 papers · 1 filter
Representation of Inorganic Synthesis Reactions and Prediction: Graphical Framework and Datasets
Samuel Andrello, Daniel Alabi, Simon J. L. Billinge
While machine learning has enabled the rapid prediction of inorganic materials with novel properties, the challenge of determining how to synthesize these materials remains largely…
Charge Density Wave and Ferromagnetism in Intercalated CrSBr
Margalit L. Feuer, Morgan Thinel, Xiong Huang +25
In materials with one-dimensional electronic bands, electron-electron interactions can produce intriguing quantum phenomena, including spin-charge separation and charge density wav…
Interpretable Multimodal Machine Learning Analysis of X-ray Absorption Near-Edge Spectra and Pair Distribution Functions
Tanaporn Na Narong, Zoe N. Zachko, Steven B. Torrisi +1
We used interpretable machine learning to combine information from multiple heterogeneous spectra: X-ray absorption near-edge spectra (XANES) and atomic pair distribution functions…
Testing Protocols for Obtaining Reliable PDFs from Laboratory x-ray Sources Using PDFgetX3
Till Schertenleib, Daniel Schmuckler, Yucong Chen +3
In this work, we explored data acquisition protocols and improved data reduction protocols using PDFgetX3 to obtain reliable data for atomic pair distribution function (PDF) analys…