Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

Attila Cangi, Lenz Fiedler, Bartosz Brzoza, Karan Shah, Timothy J. Callow, Daniel Kotik, Steve Schmerler, Matthew C. Barry, James M. Goff, Andrew Rohskopf, Dayton J. Vogel, Normand Modine, Aidan P. Thompson, Sivasankaran Rajamanickam

External IDs:doi:10.1016/j.cpc.2025.109654