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Contains the data and notebooks required for creating figures found in the Scikit-Matter ORE paper

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Scikit-Matter - ORE Paper Data and Figures

Jupyter notebooks used to produces results of the paper

Goscinski, A, VP Principe, G Fraux, S Kliavinek, BA Helfrecht, P Loche, M Ceriotti, and RK Cersonsky. 2023. “Scikit-Matter : A Suite of Generalisable Machine Learning Methods Born Out of Chemistry and Materials Science” Open Research Europe 3 (81). https://doi.org/10.12688/openreseurope.15789.2.

Installation

To run the notebooks use Python 3.8.10 and install the required packages using

pip install -r requirements.txt

or directly use the conda environment

conda env create -f environment.yml

In the conda evironment also the dependencies are fixed.

Figures

You can find the notebooks in paper/

  • Figure 1: manually created
  • Figure 2: atomrings.ipynb and NeighborFig.ipynb
  • Figure 3: manually created
  • Figure 4: PCovR Charge Model.ipynb
  • Figure 5: PCovR Charge Model.ipynb
  • Figure 6: WhoDataset-PCovR.ipynb
  • Figure 7: Ice Selection.ipynb
  • Figure 8: WhoDataset-Selection.ipynb
  • Figure 9: convex_hull_toy_figure.ipynb
  • Figure 10: ice_convex_hull.ipynb

License

The code is licensed undere BSD-3. For the ice dataset please refer to https://archive.materialscloud.org/record/2018.0010/v1

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Contains the data and notebooks required for creating figures found in the Scikit-Matter ORE paper

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