https://github.com/theochem/nice.jl

https://github.com/theochem/nice.jl

Last synced: about 1 year ago
JSON representation

• Host: GitHub
• URL: https://github.com/theochem/nice.jl
• Owner: theochem
• License: mit
• Created: 2022-11-07T20:59:02.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2025-02-20T16:49:47.000Z (over 1 year ago)
• Last Synced: 2025-03-12T01:33:40.466Z (over 1 year ago)
• Language: Julia
• Homepage: https://theochem.github.io/NICE.jl/
• Size: 129 KB
• Stars: 2
• Watchers: 6
• Forks: 2
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
# NICE

[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://quantumelephant.github.io/NICE.jl/stable/)

[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://quantumelephant.github.io/NICE.jl/dev/)

[![Build Status](https://github.com/quantumelephant/NICE.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/quantumelephant/NICE.jl/actions/workflows/CI.yml?query=branch%3Amain)

[![Coverage](https://codecov.io/gh/quantumelephant/NICE.jl/branch/main/graph/badge.svg)](https://codecov.io/gh/quantumelephant/NICE.jl)

# NICE

NICE is a package for determining solving simultaneous equilibria problems with networks of complex chemical reactions. The name comes because the main approach is [**N**et-event kinetic Monte Carlo](https://www.sciencedirect.com/science/article/pii/S0098135404002789), applied to fill in an **ICE** ([Initial, Charge, Equilibrium](https://chem.libretexts.org/Bookshelves/Physical_and_Theoretical_Chemistry_Textbook_Maps/Supplemental_Modules_(Physical_and_Theoretical_Chemistry)/Equilibria/Le_Chateliers_Principle/Ice_Tables)) table.

The scope of `NICE` also supports direct solution of the nonlinear equations associated with simultaneous equilibria and (normal) kinetic Monte Carlo. While some innovations are present in the net-event kinetic Monte Carlo code, the intention of NICE is to support studies of relatively complicated but small systems: sophisticated parallelization techniques that would be needed to treat very large-scale problems are not included.