P+H: Structures Data

<p>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&nbsp; highlighted in the publication "Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials"</p> <p>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</p> <p>import numpy as np<br>data = np.load('P+H_ThirdF.npz')<br>data['R'] &nbsp; # Cartesian coordinates of nuclei (Ang.)<br>data['E'] &nbsp; # Total energy (kcal/mol)<br>data['F'] &nbsp; # Atomic forces (kcal/mol/Ang.)<br>data['N'] &nbsp; # Number of atoms in each structure<br>data['Z'] &nbsp; # Nuclear charges</p>