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<br> data = np.load('N-ASW.npz')<br> data['R'] # Cartesian coordinates of nuclei (Ang.)<br> data['E'] # Total energy (kcal/mol)<br> data['F'] # Atomic forces (kcal/mol/Ang.)<br> data['N'] # Number of atoms in each structure<br> 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 &amp; Desorption. Mon. Not. R. Astron. Soc. 2020, submitted<br> [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.