38 citations · 59 across the 10 of their papers we have counts for
3 papers · 1 filter
Equivariant Many-body Message Passing Interatomic Potentials for Magnetic Materials
Cheuk Hin Ho, Cas van der Oord, James P. Darby +11
Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom chall…
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…
Efficiency, Accuracy, and Transferability of Machine Learning Potentials: Application to Dislocations and Cracks in Iron
Lei Zhang, Gábor Csányi, Erik van der Giessen +1
Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT…