Learning the Hamiltonian of Large, Disordered Atomic Systems

Chen Hao Xia, Manasa Kaniselvan, Alexandros Nikolaos Ziogas, Rayen Mahjoub, Marko Mladenovic, Alexander Maeder, Mathieu Luisier

Keywords: Density Functional Theory, Materials Science, Equivariant Graph Networks

TL;DR: We developed an architecture and approach to enable feasible training and prediction of disordered materials

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Submission Number: 34