MALA (Materials Learning Algorithms)
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
-
Software in external data repository
Publication year 2021
Programming language: Python
System requirements: none
License: BSD 3 (Link to license text)
Hosted on https://github.com/mala-project/mala/: Link to location
DOI: 10.5281/zenodo.5557254
Permalink: https://www.hzdr.de/publications/Publ-33818
