Published April 26, 2021 | Version v1
Dataset Open

CO-H2: Structures Data

Authors/Creators

  • 1. University of Stuttgart
  • 2. Hokkaido University

Description

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.

Files

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Additional details

References

  • Molpeceres. G., Zaverkin. V., Watanabe. N., Kästner. J. Binding energies and sticking coefficients of H2 on crystalline and amorphous CO ice. 2021. A&A 648, A84
  • Spicher. S., Grimme. S. Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems. Angewandte Chemie International Edition. 2020. Angew. Chem. Int. Ed., 59, 15665
  • Becke. A. A new mixing of Hartree–Fock and local density‐functional theories. 1993. J. Chem. Phys. 98, 1372
  • Weigend.F. and Ahlrichs. R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. 2005. Phys. Chem. Chem. Phys., 7, 3297-3305
  • Zaverkin. V. and Kästner. J. Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials. 2020. J. Chem. Theory Comput. 2020, 16, 8, 5410–5421