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

Author:

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

Publication:

Computer Physics Communications

Publisher:

Elsevier

Date:

September 2025

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