no code implementations • 7 Jul 2020 • Jigyasa Nigam, Sergey Pozdnyakov, Michele Ceriotti
While it has become clear that low-order density correlations do not provide a complete representation of an atomic environment, the exponential increase in the number of possible $N$-body invariants makes it difficult to design a concise and effective representation.
Chemical Physics
no code implementations • 18 May 2021 • Alexander Goscinski, Félix Musil, Sergey Pozdnyakov, Michele Ceriotti
For each training dataset and number of basis functions, one can determine a unique basis that is optimal in this sense, and can be computed at no additional cost with respect to the primitive basis by approximating it with splines.
no code implementations • 3 Feb 2022 • Jigyasa Nigam, Sergey Pozdnyakov, Guillaume Fraux, Michele Ceriotti
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents.