/chemrev-gpr

Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020

Primary LanguageJupyter Notebook

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