Nicolas Castel,
Dune Andre,
Connor Edwards,
Jack D. Evans,
Francois-Xavier Coudert,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at temperatures of 1500K and 1750K; and three trajectories of the ZIF-4 crystal: one at 300K and two at 1500K. Data was generated at the DFT-PBE-D3 level of theory.