OH radicals: Data set

This dataset was employed in the study of the reaction dynamics of OH radicals on the surface of cosmic dust grains. The origin of included structures generation of the dataset is highlighted in the publication "Diffusive vs. non-diffusive paths to interstellar hydrogen peroxide:  A machine learning-based molecular dynamics study"

The data is stored in python compressed array format (.npz) with the energies in kcal/mol and forces in kcal/mol/Ang. The data set contains five numpy arrays

import numpy as np
data = np.load('OH_data_set.npz')
data['R']   # Cartesian coordinates of nuclei (Ang.)
data['E']   # Total energy (kcal/mol)
data['F']   # Forces (kcal/mol/Ang.)
data['N']   # Number of atoms in each structure
data['Z']   # Nuclear charges