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.
Deep potential molecular dynamics: A scalable model with the accuracy of quantum mechanics.Physical Review Letters, 120:143001
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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.