Metadata-Version: 2.1
Name: microkinetic-toolkit
Version: 0.0.0
Summary: Python library for microkinetic analysis in catalytic chemistry.
Home-page: https://github.com/atsushi-ishikawa/microkinetic_toolkit
Download-URL: https://github.com/atsushi-ishikawa/microkinetic_toolkit
Author: Atsushi Ishikawa, Haruyuki Oda
Author-email: ishikawa.atsushi@nims.go.jp
Maintainer: Atsushi Ishikawa
Maintainer-email: ishikawa.atsushi@nims.go.jp
License: MIT
Description-Content-Type: text/markdown
License-File: LICENSE

# Introduction
Microkinetic_toolkit is made to perform the microkinetic simulation
based on the ab initio calculation such as density functional theory (DFT).

These codes do
* evaluation of reaction energy, reaction Gibbs energy etc. from elementary reaction string
* evaluation of reaction rate constants from above quantities
* solving the rate equation (microkinetic analysis)
* visualization of the chemica reaction network

## Input
* File with elementary reactions: json, csv.

## Output
* Change of the molar fraction is shown on the screen

## Authors
* Atsushi Ishikawa (National Institute for Materials Science)
* Haruyuki Oda (Hitachi, Ltd.)

## Document
* https://atsushi-ishikawa.github.io/microkinetic_toolkit/

## Paper
* https://pubs.acs.org/doi/10.1021/acscatal.0c04104
