Published May 1, 2025
| Version v2
Dataset
Open
Dataset for the article "Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More"
Authors/Creators
- 1. École Polytechnique Fédérale de Lausanne
- 2. Technical University of Denmark
-
3.
UiT The Arctic University of Norway
Description
This dataset contains additional material related to the article "Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More": the source code of the MiMiC framework at the time of data gathering, simulation inputs and outputs, and a Jupyter notebook with the analysis scripts to reproduce the plots in the article.
Files
0_benchmarks.zip
Files
(755.8 MB)
| Name | Size | |
|---|---|---|
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md5:676152fbbe241899a4c4b5957709bcad
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417.1 MB | Preview Download |
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md5:addb4462d485851df01584710f3ae68f
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191.9 MB | Preview Download |
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md5:15de3d8bad3639018bd79dcde7ae5f39
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51.2 MB | Preview Download |
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md5:627cd1036c8127d1a4dd18debae36c81
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86.7 MB | Preview Download |
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md5:db793db91dc23d352d7da46d77f999ea
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5.1 MB | Preview Download |
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md5:48de99253f17cf697c258b1ec20c1190
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3.7 MB | Preview Download |
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md5:e727535de22794fa971351ed27965fb3
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93.4 kB | Preview Download |
Additional details
Funding
- Swiss National Science Foundation
- Next-Generation Multiscale Molecular Dynamics: Promoting Computational Chemistry with Artificial Intelligence 185092
- Swiss National Science Foundation
- Advancing First-Principles Based Molecular Dynamics To the Next Level 219440
- Villum Fonden
- VIL29478