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Published at November 29

Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations

cond-mat.mtrl-sci

cs.LG

Released Date: November 29, 2024

Authors: Attila Cangi, Lenz Fiedler¹, Bartosz Brzoza¹, Karan Shah¹, Timothy J. Callow¹, Daniel Kotik¹, Steve Schmerler¹, Matthew C. Barry², James M. Goff², Andrew Rohskopf², Dayton J. Vogel², Normand Modine², Aidan P. Thompson², Sivasankaran Rajamanickam²

Aff.: ¹Helmholtz-Zentrum Dresden-Rossendorf, Dresden, 01328, Germany; ²Sandia National Laboratories, Albuquerque, 87123, NM, United States

Arxiv: http://arxiv.org/pdf/2411.19617v1