Onça-pintada is a python package designed for the analysis and simulation of atomic configurations in materials science.
Project description
Onça-pintada
Onça-pintada (pronounced as OHN-sah peen-TAH-dah) is a python package designed for the analysis and simulation of atomic configurations in materials science. It provides tools to calculate Short-Range Order (SRO) parameters, generate Special Quasirandom Structures (SQS), and perform Monte Carlo Markov Chain (MCMC) simulations for various materials.
- Markov Chain Monte Carlo (MCMC) simulation framework
- Chemical Swap MCMC
- Basin Hopping simulation
- Molecular Dynamics Monte Carmo (MDMC) simulation
- Special Quasirandom Structure (SQS) calculation
- Random structure generator
- SQS MCMC generator
Installation
From Pip
The easiest way to install Onça-pintada is with pip:
pip install oncapintada
Getting started
License
This is an open source code under MIT License.
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