5 papers
Spectra-Scope : A toolkit for automated and interpretable characterization of material properties from spectral data
Amalya C. Johnson, Chris Fajardo, Leena Sansguiri +2
Spectroscopy is a central pillar of materials characterization, providing useful information on properties like structure, composition, or excited state dynamics of a system. Howev…
Short-Range Order and LiTM Probability Maps for Disordered Rocksalt Cathodes
Tzu-chen Liu, Steven B. Torrisi, Chris Wolverton
Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li tetrahedron clusters in disordered rocksalt (DRX) cat…
Tailored ordering enables high-capacity cathode materials
Tzu-chen Liu, Adolfo Salgado-Casanova, So Yubuchi +7
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathod…
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…
Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
Tzu-chen Liu, Dale Gaines, Hyungjun Kim +3
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials.…