Efficient estimation of diffusion processes from molecular dynamics.


Keywords
diffusion, molecular-dynamics, python
License
MIT
Install
pip install kinisi==1.1.1

Documentation

The kinisi logo

Pronunciation: kee-nee-see

JCTC Status JOSS Status PyPI version Ask DeepWiki

kinisi is an open-source package focussed on accurately quantifying the uncertainty in atomic and molecular displacements, and using this to more completely understand diffusion in materials.

Installation

kinisi is available from the PyPI repository so can be installed using pip or alternatively clone this repository and install the latest development build with the commands below.

pip install .

Contributing

If you would like to contribute to kinisi, have a look at the CONTRIBUTING.md that outlines the different ways to help out.