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.
Learning non-local molecular inter- actions via equivariant local representations and charge equilibration.npj Computational Materials, 11:287
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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.