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physics.chem-ph2025
Learning Long-Range Representations with Equivariant Messages
Egor Rumiantsev, Marcel F. Langer, Tulga-Erdene Sodjargal +2
Machine learning interatomic potentials trained on first-principles reference data are becoming valuable tools for computational physics, biology, and chemistry. Equivariant messag…
cond-mat.mtrl-sci2025★ 8 cited
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…