Trajectory analytics for adsorption at metal-electrolyte interfaces. Built on MDAnalysis.
The first release computes adsorption energies, element-resolved RDFs at the metal surface, solvent and counter-ion displacement, Langmuir coverage isotherms, and adsorption kinetics from reactive MD trajectories of organic corrosion inhibitors on Fe(110). The same machinery extends to passivation, electrocatalysis, and electrode-electrolyte interphases; later releases will broaden scope as those projects come online.
Pre-alpha. v0.0.1 on PyPI is a placeholder; first functional release will be v0.1 (Summer 2026). Targeting JOSS submission Q4 2026.
git clone https://github.com/turneradam/wetmetal.git
cd wetmetal
pip install -e ".[dev]"
pytestMIT.