3 papers
cond-mat.mtrl-sci2026
The Young-E(3) Tensor Product Decomposition for Rotation and Permutation Equivariant Cluster Expansions
James M. Goff, Aidan P. Thompson
A generalization of fixed-lattice cluster expansions (CE) and atomic cluster expansions (ACE) is presented that expresses both rotation and permutation symmetries. By performing Sc…
cond-mat.mtrl-sci2024
Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
Attila Cangi, Lenz Fiedler, Bartosz Brzoza +11
We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for…
cond-mat.mtrl-sci2024
Generalized Representative Structures for Atomistic Systems
James M. Goff, Coreen Mullen, Shizhong Yang +2
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one…