N-ASW: Molecular Dynamics Data

<ul> <li>&nbsp;Description</li> </ul> <p>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.</p> <ul> <li>&nbsp;Format</li> </ul> <p>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</p> <p>import numpy as np<br> data = np.load(&#39;N-ASW.npz&#39;)<br> data[&#39;R&#39;] &nbsp; # Cartesian coordinates of nuclei (Ang.)<br> data[&#39;E&#39;] &nbsp; # Total energy (kcal/mol)<br> data[&#39;F&#39;] &nbsp; # Atomic forces (kcal/mol/Ang.)<br> data[&#39;N&#39;] &nbsp; # Number of atoms in each structure<br> data[&#39;Z&#39;] &nbsp; # Nuclear charges</p> <ul> <li>References</li> </ul> <p>[1] Molpeceres G.; Zaverkin V.; and K&auml;stner 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.</p>