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.
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu.Journal of Chemical Physics, 132(15):154104
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.