AutoTST: Reaction Rate Comparisons for Butanol Combustion

Data and analysis scripts for a manuscript describing the AutoTST algorithm. The included CSV files and Jupyter notebook contain data used to compare reaction rates calculated by AutoTST against rates from an LLNL butanol combustion model and the Reaction Mechanism Generator (RMG). The author is Pierre Bhoorasingh.

Use Cases

• Benchmarking automated transition state theory algorithms based on reaction rate comparisons mentioned in the description
• Validating combustion model predictions for butanol based on the described rate data
• Reproducing scientific figures from the associated manuscript using the provided Jupyter notebook and scripts

Strengths

• Includes the Jupyter notebook and Python scripts used for analysis and figure generation
• Data supports direct comparison between multiple computational chemistry methods (AutoTST, LLNL model, RMG)

Limitations

• Row count is unknown, which may limit suitability assessment
• Column-level documentation is absent; field semantics must be inferred after download
• Last update date is unknown; freshness unverified

Provenance

Source

Pierre Bhoorasingh

Collection Method

Likely generated from computational chemistry simulations and model outputs.