Can machine learning find extraordinary materials

A repository with code to explore "extrapolation" to extraordinary materials properties using machine learning.

Install dependencies via anaconda:

Navigate to project directory. Open anaconda prompt (need to have installed the anaconda distribution of python).

Run the following from anaconda prompt to create environment: conda env create --file conda-env.yml

Run the following to activate environment: conda activate extrapolate

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Usage

Recreate results by running main.py

Get additional figures by running: make_figs.py, get_pcd_property_prediction.py, and explore_act_vs_pred.py