Machine Learning Quantum Reaction Rate Constants

Dataset of 1,517,419 quantum reaction rate constant products \(k^{\text {QM}}(T)Q_{\text R}(T)\) computed from the transmission coefficient for model single and double barrier minimum energy paths. Here \(k^{QM}(T) \) is the quantum reaction rate constant at temperature \(T\) and \(Q_\text{R}(T)\) is the reactant partition function computed with the rigid rotor and harmonic oscillator approximations.This dataset was created for Ref [1] where it was used to train and test a DNN to predict \(\log{k^{\text{QM}}(T)Q_\text{R}(T)}\).

Cite as

Please cite the following references when using this dataset:

[1] E. Komp and S. Valleau, Machine Learning Quantum Reaction Rate Constants, J. Phys. Chem. A, 124:8607–8613, 2020, doi: 10.1021/acs.jpca.0c05992.

[2] E. Komp and S.Valleau, Machine Learning Quantum Reaction Rate Constants (1.0.0) [Data set], 2020, Zenodo, https://doi.org/10.5281/zenodo.5510392

Contents

Descriptions of entries in the tabular dataset file `QM_kQ.csv`. Please refer to the publication [1] for details.

`mass_au`: Mass of the reactants in atomic units. 

`width_1_au`: Width of first potential energy barrier in atomic units.

`width_2_au`: Width of second (if present) potential barrier in atomic units. For single barriers width_2_au = 0.0.

`height_1_au`: Activation energy of first potential energy barrier in atomic units.

`height_2_au`: Activation energy of second (if present) potential energy barrier in atomic units. For single barriers height_2_au = 0.0.

`dist_au`: For double barriers, absolute value of the difference between the position of the two potential energy maxima along the reaction coordinate in atomic units. For single barriers dist_au = 0.0.

`alpha_symm`: Symmetry constant for single barriers, defined as the difference between product and reactant energies in atomic units.

`alpha_double`: Symmetry constant for double barriers, defined as the sum of the normalized difference between barrier heights and the normalized difference between barrier widths, unitless.

`slope`: Slope of the first reaction barrier along the reaction coordinate in atomic units. Slope values were evaluated numerically from the type of potential energy barrier see Ref [1] SI.

`temp_K`: Temperature in Kelvin.

`kQ_rate`: Quantum reaction rate constant times reactant partition function in units of 1/ps. 

`log_kQ_rate`: Natural logarithm of the quantum reaction rate constant times the reactant partition function in units of log(1/ps).