Published April 23, 2024
| Version v1
Dataset
Open
Data Set for the Journal Article "SCINE - Software for Chemical Interaction Networks"
Creators
- 1. Department of Chemistry and Applied Biosciences, ETH Zurich
Description
This data archive contains all data and software described and used in the following publication:
Thomas Weymuth, Jan P. Unsleber, Paul L. Türtscher, Miguel Steiner, Jan-Grimo Sobez, Charlotte H.
Müller, Maximilian Mörchen, Veronika Klasovita, Stephanie A. Grimmel, Marco Eckhoff, Katja-Sophia
Csizi, Francesco Bosia, Moritz Bensberg, Markus Reiher, "SCINE --- Software for Chemical Interaction
Networks", in preparation.
The directory structure is as follows:
- software: contains all software used for the example exploration
- requirements.txt: lists all Python packages needed to create the virtual environment with which the exploration has been carried out; the virtual environment was created with Python 3.6.8.
- start.py: script to initialize the database with the reactants
- step_1.py: script to create the first set of reaction trials; after having set up the trials, execute the script "start.py" with the option "continue"
- step_2.py: script to create the second set of reaction trials; after having set up the trials, execute the script "start.py" with the option "continue"
- puffin_1.3.0.sif: Singularity image containing a full Puffin instance (version 1.3.0) to execute all calculations of the exploration
- submit_container.sh: script to submit the Puffin image to the queueing system
- data: contains a complete dump of the database created during the example exploration; additionally, this directory contains a script called "import.sh" which can be used to reimport the data into a MongoDB instance
Files
data.zip
Files
(3.6 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:5607df52c46efd0861137e65f4f32366
|
334.5 MB | Preview Download |
|
md5:a0ce0ed0267d48f320eb425343d28339
|
3.3 GB | Preview Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.48550/arXiv.2403.02865 (DOI)
- Journal article: 10.1063/5.0206974 (DOI)