README.md

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