- 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)
git clone https://github.com/WMD-group/CrystalSpace.git
cd CrystalSpace
pip install -r requirements.txt
- Help Command
python app.py --help
- Run the app with specific ip and port
python app.py --host=0.0.0.0 --port=8050
"Mapping inorganic crystal chemical space" H. Park, A. Onwuli, K. T. Butler and A. Walsh, Faraday Discussions (2024)