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.
Evans, The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids, Advances in Physics28, 143 (1979)
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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.