structures-fingerprints

Prepare Python script to calculate fingerprints on crystal structures and convert them into 2D space with t-SNE.
Access the app here: https://fingerprints.streamlit.app/
See tutorial at YouTube.

Install prerequisities

sudo apt update
sudo apt install build-essential python3.12-dev python3-venv

Active Python virtual environment and install into it all necessary packages:

1. python3 -m venv finger_env
2. source finger_env/bin/activate
3. pip install dscribe numpy matplotlib scikit-learn ase dscribe pandas

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