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.
TheL= 8σ, 16 3 GCMC test set contains 22 complete fields at each ofT= 1.0, 1.2 and 1.4, giving 66 fields in total
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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.