Soft-FQEq makes fragment charge equilibration differentiable via geometry-dependent soft connectivity in reactive MLIPs, recovering sustained electrochemical potential gradients at interfaces that global QEq collapses.
Microscopicsimulations of electrochemical double-layer capacitors.Chemical Reviews, 122:10860–10898
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Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
Soft-FQEq makes fragment charge equilibration differentiable via geometry-dependent soft connectivity in reactive MLIPs, recovering sustained electrochemical potential gradients at interfaces that global QEq collapses.