double-layer

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defnalk / edl-ml

ML-augmented electric double layer simulator. Gouy-Chapman-Stern + Poisson-Boltzmann solver with a PyTorch MLP surrogate, Optuna HPO, MLflow tracking, SHAP, and mkdocs docs.

machine-learning pytorch scientific-computing chemical-engineering electrochemistry double-layer mlflow poisson-boltzmann shap optuna surrogate-model

Updated Apr 14, 2026
Python

jotelha / pnp-on-rough-surfaces

Star

Snakemake workflow for solving system of Poisson-Nernst-Planck equations on 2d domains with one rough boundary using FEniCSx.

electrochemistry double-layer poisson-nernst-planck finite-ele fenicsx snakemak

Updated May 21, 2025
Python

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