Trajectory analytics for adsorption at the metal-electrolyte interface.
Reason this release was yanked:
Placeholder release; first functional version will be v0.1
Project description
wetmetal
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. Not on PyPI yet. Targeting JOSS submission Q4 2026.
Install
git clone https://github.com/turneradam/wetmetal.git
cd wetmetal
pip install -e ".[dev]"
pytest
License
MIT.
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