P+H: Structures Data

This dataset was employed in the study of the reaction dynamics of H atoms reacting with P atoms in amorphous solid water. The protocol for the generation of the dataset is  highlighted in the publication "Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials"

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

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