MALA predicts electron densities and energies from local atomic environments using trained neural networks, reaching system sizes beyond standard DFT.
Burke, Perspective on density functional theory, The Jour- nal of Chemical Physics 136 (15) (2012) 150901
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Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
MALA predicts electron densities and energies from local atomic environments using trained neural networks, reaching system sizes beyond standard DFT.