Equi-cDFT learns a symmetry-preserving classical density functional from 3D equilibrium densities and uses it to predict thermodynamics, coexistence, solvation forces and adsorption in new geometries.
Roth, Fundamental measure theory for hard-sphere mixtures: a review, Journal of Physics: Condensed Mat- ter22, 063102 (2010)
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Equivariant learning of a transferable three-dimensional classical density functional
Equi-cDFT learns a symmetry-preserving classical density functional from 3D equilibrium densities and uses it to predict thermodynamics, coexistence, solvation forces and adsorption in new geometries.