Skip to content

WMD-group/CrystalSpace

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

21 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Crystal Space 🔮

Mapping Crystal Space for Binary Compounds

Features

  • Visualisation of binary element combinations generated using SMACT
  • 6 element embedding schemes (magpie, mat2vec, megnet16, oliynyk, skipatom, random) provided by ElementEmbeddings
  • 3 dimensionality reduction techniques (PCA, TSNE, UMAP)
  • 3D interactive plots with crystal structures (where available from Materials Project)

alt text

Installation

git clone https://github.com/WMD-group/CrystalSpace.git
cd CrystalSpace
pip install -r requirements.txt

Usage

  • Help Command
python app.py --help
  • Run the app with specific ip and port
python app.py --host=0.0.0.0 --port=8050

Publication

"Mapping inorganic crystal chemical space" H. Park, A. Onwuli, K. T. Butler and A. Walsh, Faraday Discussions (2024)

About

Dash app to explore crystal chemical space

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages