Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication

MALA (Materials Learning Algorithms)

Cangi, A.; Ellis, J. A.; Fiedler, L.; Kotik, D.; Modine, N. A.; Oles, V.; Popoola, G. A.; Rajamanickam, S.; Schmerler, S.; Stephens, J. A.; Thompson, A. P.


MALA (Materials Learning Algorithms) is a data-driven framework to generate surrogate models of density functional theory calculations based on machine learning. Its purpose is to enable multiscale modeling by bypassing computationally expensive steps in state-of-the-art density functional simulations.

Keywords: Density Functional Theory; Machine Learning


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