Data associated to "An end-to-end framework for reactivity in heterogeneous catalysis"

This repository contains the results associated to the article "An end-to-end framework for reactivity in heterogeneous catalysis" published in Nature Chemical Engineering (DOI: https://doi.org/10.1038/s44286-026-00361-8). The following items can be found here: Chemical reaction networks generated with CARE associated to the case studies presented in the article: (i) Methanol decomposition, (ii) electrochemical C3 formation, and (iii) Fischer-Tropsch networks. README files are provided with instructions to reproduce the networks from scratch. Model checkpoints, jupyter notebooks, and data associated to GAME-Net-UQ. The DFT training data (both species and trandition states) are provided as ASE database named ``all.db`` within the folder `gamenetuq_results/ASE_database``. Source code of CARE v0.1.3 and GAME-Net-UQ v0.1.3. With these releases you should be able to reproduce the results and run the Python scripts provided here. Please go through the README of the CARE case studies for additional information. Note: To reproduce microkinetic simulations for the methanol decomposition and Fischer-Tropsch case studies, you need to install the Julia package DifferentialEquations.jl version 7. Since in April 2026 version 8.0.0 has been released including many breaking changes and we did not pin the exact version in the README installation instructions of the care-crn Python package, running the code provided here with the latest version of DifferentialEquations.jl will not work.