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.
Gpu-accelerated charge- equilibration for shadow molecular dynamics in python,
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SEDACS is a modular Python package for graph-based linear-scaling QMD simulations that interfaces with external electronic-structure solvers and demonstrates stable runs on systems of tens of thousands of atoms.
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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.
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SEDACS: A Scalable Framework for Complex Chemistry Simulations
SEDACS is a modular Python package for graph-based linear-scaling QMD simulations that interfaces with external electronic-structure solvers and demonstrates stable runs on systems of tens of thousands of atoms.