Published December 8, 2024
| Version v1
Dataset
Open
Deep potential model and dataset for describing hydronium and hydroxide ions in water.
Authors/Creators
Contributors
Researcher:
Description
This dataset contains systems with 0-2 pairs of hydronium and hydroxide ions in water, labeled by the SCAN functional.
This model accurately describes hydronium and hydroxide diffusion in water with high precision using the SCAN functional. The compressed model is more efficient for conducting molecular dynamics. For more details, see the paper and supporting information.
Files
Files
(180.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:ad03eca7c205229842dbc244757a408c
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8.4 MB | Download |
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md5:9b35532f6c7ccb8a282d7a2f84565a86
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35.6 MB | Download |
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md5:e1c43daa54183f3279f6cc72a651150b
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136.4 MB | Download |
Additional details
Software
- Repository URL
- https://github.com/Zhang-pchao/DoubleLayerAirWater