Introduction

ElectroChemical Toolkits (ECToolkits) is a package for calculating electrochemical results from atomistic simulations.

Installation

From pip

pip install ectoolkits

From source

One can download the source code of ECToolkits by

git clone https://github.com/robinzyb/ECToolkits.git ectoolkits

then use pip to install the module from source

cd ectoolkits
pip install .

Analysis

• Atomic/water density

• Band alignment

• Acidity calculation

• Redox potential calculation

• Finite size correction

Development

• Development guide

• To-do list