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
September 2025