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.
Effect of the damping function in dispersion corrected density functional theory.Journal of Computational Chemistry, 32(7): 1456–1465
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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.