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cond-mat.mtrl-sci2025
Decoratypes: An Extensible Crystal Taxonomy for Machine Learning-Guided Materials Discovery
Kyle D. Miller, Michele Campbell, Danilo Puggioni +1
We introduce decoratypes as a structure taxonomy that classifies compounds based on site decorations of specific structural prototypes. Building on this foundation, a ferroelectric…
cond-mat.mtrl-sci2023
Machine learning the electronic structure of matter across temperatures
Lenz Fiedler, Normand A. Modine, Kyle D. Miller +1
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on d…