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)

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)