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.
Rosenfeld, Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing, Physical Review Letters63, 980 (1989)
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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.