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Example Trajectory Data and Jupyter Notebooks Showing How to Compute Various Properties with STACIE

Authors: Toraman, Gözdenur; Verstraelen, Toon;

Example Trajectory Data and Jupyter Notebooks Showing How to Compute Various Properties with STACIE

Abstract

This archive contains (i) Jupyter notebooks with examples of how to use STACIE. (ii) The output files needed to execute the example notebooks. Detailed descriptions and input files with which trajectories can be reproduced are provided in STACIE's Git repository: https://github.com/molmod/stacie/. Instructions for running the examples can be found in the README.pdf file included in this archive. All files in this dataset are distributed under a choice of license: either the Creative Commons Attribution-ShareAlike 4.0 International license (CC BY-SA 4.0) or the GNU Lesser General Public License, version 3 or later (LGPL-v3+). The SPDX License Expression for the documentation is CC-BY-SA-4.0 OR LGPL-3.0-or-later. You should have received a copy of the CC BY-SA 4.0 and LGPL-v3+ licenses along with the data set. If not, see: https://creativecommons.org/licenses/by-sa/4.0/ https://www.gnu.org/licenses/

Related Organizations
Keywords

molten salt, transport properties, molecular dynamics trajectories, Lennard-Jones, Jupyter notebook, Cloud cover time correlations, STACIE

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average