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http://arks.princeton.edu/ark:/88435/dsp01wh246w11pFull metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Calegari Andrade, Marcos | - |
| dc.contributor.author | Ko, Hsin-Yu | - |
| dc.contributor.author | Car, Roberto | - |
| dc.date.accessioned | 2020-08-24T12:43:02Z | - |
| dc.date.available | 2020-10-01T13:00:13Z | - |
| dc.date.issued | 2020-08-19 | - |
| dc.identifier.uri | http://arks.princeton.edu/ark:/88435/dsp01wh246w11p | - |
| dc.identifier.uri | https://doi.org/10.34770/701n-mz17 | - |
| dc.description.abstract | Data set used to train a Deep Potential (DP) model for subcritical and supercritical water. Training data contain atomic forces, potential energy, atomic coordinates and cell tensor. Energy and forces were evaluated with the density functional SCAN. Atomic configurations were extracted from DP molecular dynamics at P = 250 bar and T = 553, 623, 663, 733 and 823 K. Input files used to train the DP model are also provided. | en_US |
| dc.description.sponsorship | U.S. Department of Energy (DOE) under Grant No. DE-SC0019394 | en_US |
| dc.language.iso | en_US | en_US |
| dc.publisher | Princeton University | en_US |
| dc.subject | DNN | en_US |
| dc.subject | DPMD | en_US |
| dc.title | Deep Potential training data for subcritical and supercritical water | en_US |
| dc.type | Dataset | en_US |
| Appears in Collections: | Research Data Sets | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| README.txt | 6.35 kB | Text | View/Download | |
| DPMD_supercitical_water_SCAN.zip | 16.06 MB | Unknown | View/Download |
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