Supporting data for "Machine-Learnt Interatomic Potentials for Amorphous Zeolitic Imidazolate Frameworks"

DOI10.5281/zenodo.10015594Zenodo10015594MaRDI QIDQ6700058FDOQ6700058

Dataset published at Zenodo repository.

François-Xavier Coudert, Nicolas Castel, Dune André, Jack D. Evans, Connor Edwards

Publication date: 17 October 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

Trajectories from several ab initio molecular dynamics simulations of ZIF-4, produced by CP2K. They consist of NVT simulations of 60 to 80 ps, performed at various temperatures and volumes.Volume deformations (from the reference crystal volume) are denoted as volume difference in % compared to the initial volume (e.g. volume_deformation2 has a volume (1 + 0.02) times larger than the initial volume).

This page was built for dataset: Supporting data for "Machine-Learnt Interatomic Potentials for Amorphous Zeolitic Imidazolate Frameworks"