Machine learning the quantum flux-flux correlation function for catalytic surface reactions

This dataset contains information on each of the 14 reactions used in the paper, the geometries for these reactions, the product of the quantum reaction rate constant and canonical reactant partition function and the flux-flux correlation function time series values for each reaction-temperature combination.

reaction_details.csv

This is a .csv file containing additional details on the reactions used in this paper. Each row contains one reaction/temperature combination, of which there are 55.

Column descriptions:

• reaction_number: Reaction identifier number used in this work
• reaction: The chemical reaction equation
• metal_surface: atomic symbol of metal surface
• facet_number: Miller indices of surface
• reactants: Python dictionary object of reactants and their quantities
• products: Python dictionary object of products and their quantities
• reaction_energy [eV]: reaction energy in electron-volts
• activation_energy [eV]: activation energy of reaction in electron-volts
• temperature [K]: The randomly assigned temperature a  calculation was run for
• kQ_Cff [1/au]: The calculated integrated reaction rate product   at corresponding temperature {1,2,3,4} in units 1/(au time).
• reaction_split: Train/test placement of that reaction/temperature combination for reaction split
• temperature_split: Trian/test placement of that reaction/temperature combination for temperature split
• catalysishub_reactionID: Catalysis Hub reaction ID identifier for referencing catalysis hub database
• doi: digital object identifier of original publication for which DFT calculations were performed

Flux_flux_correlation_functions:

Directory containing flux-flux correlation function time series values for each reaction temperature combination. Values are organized in subdirectories, one for each of the 14 reaction. In each subdirectory .csv files are labeled by reaction number and temperature in Kelvin. Each csv file contains a column with time points [au of time] and the corresponding flux-flux correlation function value in units [1/(au of time)²].

Geometries:

Directory containing geometry files for each reaction. Geometries of reactants on the surface were shifted respect to those supplied by catalysis hub to create continuous reaction pathways where necessary. Geometry files are organized in subdirectories for each reaction. When complete nudged elastic band (NEB) minimum energy paths (MEP) were not available ,subdirectories contain a products.xyz, reactants.xyz, and TSstar.xyz file (reactions 1 to 11) otherwise the complete set of NEB MEP images labeled neb{n}.xyz is given (reactions 12, 13, 14).