1 code implementation • 16 Feb 2023 • Filippo Bigi, Guillaume Fraux, Nicholas J. Browning, Michele Ceriotti
Spherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different fields of science and technology, from geology and atmospheric sciences to signal processing and computer graphics.
no code implementations • 17 Dec 2020 • Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
To generate the input representation for a new query compound, FML requires approximate and short molecular dynamics runs.
Chemical Physics
