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cond-mat.mtrl-sci2026
Electrostatic Phenomenology Benchmarks for Machine-Learned Interatomic Potentials in Electrochemistry: Beyond the Energy-Force Metric
Barbara Sumić, Ria Vasdev, Sudheesh Kumar Ethirajan +8
Accurate treatment of long-range interactions in machine learning interatomic potentials (MLIPs) is essential for electrochemical simulations. However, aggregate energy and force e…
cond-mat.mtrl-sci2016★ 88 cited
Function-Space Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
Stefan Ringe, Harald Oberhofer, Christoph Hille +2
The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectr…