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cond-mat.mtrl-sci2025
Interpretable Graph Neural Networks for Classifying Structure and Magnetism in Delafossite Compounds
Jovin Ryan Joseph, Do Hoon Kiem, Sinchul Yeom +1
Delafossites (ABC2, where A and B are metals and C is a chalcogen) are a versatile family of quantum materials and layered oxides/chalcogenides whose properties are highly sensitiv…
cond-mat.mtrl-sci2025
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…