This repository contains the Jupyter notebooks to convert raw QM data into relative enthalpies in a thermochemical network. These notebooks are the supplementary material for the preprint "Unifying thermochemistry concepts in computational heterogeneous catalysis" by Dr. Bjarne Kreitz (Brown University), Dr. Gabriel S. Gusmão (Georgia Tech), Dingqi Nai (Georgia Tech), Sushree Jagriti Sahoo (Georgia Tech), Prof. Andrew A. Peterson (Brown University), Dr. David H. Bross (Argonne National Laboratory), Prof. C. Franklin Goldsmith (Brown University), Prof. Andrew J. Medford (Georgia Tech).
The notebooks are free and open-source scripts (distributed under the MIT license)