N-ASW: Molecular Dynamics Data

Description

The data set was generated from ab-initio molecular dynamics simulations and was used to study the adsorption and desorption dynamics of nitrogen atoms on top of amorphous solid water (ASW) [1]. The data set contains structures with 3 to 378 atoms which result in 28,715 structures in total. The atomization energies and atomic forces are calculated at the PBEh-3c/def2-mSVP level of theory [2]. For more details, see Ref. 1.

 Format

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

import numpy as np
data = np.load('N-ASW.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

References

[1] Molpeceres G.; Zaverkin V.; and Kästner J. Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water. I. Adsorption & Desorption. Mon. Not. R. Astron. Soc. 2020, submitted
[2] Grimme S.; Brandenburg J. G.; Bannwarth C.; Hansen A. Consistent structures and interactions by density functional theory with small atomic orbital basis sets. J. Chem. Phys. 2015, 143, 054107.