Published October 17, 2023
| Version 1.0
Dataset
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Supporting data for "Machine-Learnt Interatomic Potentials for Amorphous Zeolitic Imidazolate Frameworks"
- 1. École Normale Supérieure / PSL University
- 2. Centre National de la Recherche Scientifique
- 3. Chimie ParisTech, PSL University
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).
Files
Files
(13.1 GB)
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md5:6080c35b6ce0b9014bb0135273bb78f1
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1.8 GB | Download |
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md5:3acac263fc1081096e0ccdbaa766cbc4
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md5:7d3d637eacf3afb6eb037431470d8b15
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2.4 GB | Download |
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md5:09e1f8c4cb58713b76ea8a099ef2f32b
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3.1 GB | Download |
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md5:8b3e05e8bf7e77ebaa7f0039e71e0365
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md5:8778bffc9b5879a10a8e017a753428ce
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1.4 GB | Download |
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md5:eecad7bfa23169d8f381aa2596b11468
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1.4 GB | Download |