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We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated.
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Andrea Grisafi, David M. Wilkins, Gábor Csányi, and Michele Ceriotti · 2018
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K T Schütt, H E Sauceda, P-J Kindermans, A Tkatchenko, and K-R Müller · 2018
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