Supporting Information for Accelerating Combustion Mechanism Discovery with Automated Uncertainty, Sensitivity, Thermodynamics, and Kinetics Calculations

Supplementary material to accompany the manuscript "Accelerating Combustion Mechanism Discovery with Automated Uncertainty, Sensitivity, Thermodynamics, and Kinetics Calculations" by Sevy Harris and Richard H West. The software (mostly Python scripts) is in autoscience_workflow.zip. DFT results (Gaussian log files, Arkane input files, Arkane output files) for all species and reactions are in dft.zip RMG-built detailed kinetic models are in mechanisms.zip Additional plots and results (as described in the manuscript) are in supporting_information.pdf