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Completeness of Atomic Structure Representations
Jigyasa Nigam, Sergey N. Pozdnyakov, Kevin K. Huguenin-Dumittan +1
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics…
Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons
Dimitrios Kilymis, Albert P. Bartók, Chris J. Pickard +2
Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity o…
On the Completeness of Atomic Structure Representations
Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók +3
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification an…