CO-H2: Structures Data

This dataset was employed in the study of the adsorption dynamics of H2 molecules on amorphous and crystalline carbon monoxide ice [1]. It was generated by combining exploratory MD simulations on CO and CO/H2 clusters using the GFN-FF method [2]. Equispaced points in the trajectories were refined using density functional theory, and specifically BHLYP-D4/def2-TZVP [3,4].

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('CO_H2_BHLYP.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

The dataset contains a maximum of 80 atoms per structure.

For further details, please check Ref 1 and Ref 5.