README.md

Notebooks and data used to create figures for the paper titled "Gaussian Process Regression for Materials and Molecules" submitted to Chemical Reviews

Contents of the repository:

• gpr_error: notebook, data and scripts generating figures 20.a and 20.b
• gpr_toy: notebook to generate figures 2 and 3
• qm9: notebook to generate figure 23
• soap_lengths: python script to determine the length of SOAP vectors
• water: notebook to generate the hands-on examples in section III

Contributing:

Please use the nbstripout extension to avoid committing notebook noise to the repository