Published December 4, 2023
| Version v1
Dataset
Open
Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
Creators
- 1. Zhejiang University
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2.
Chalmers University of Technology
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3.
Chinese Academy of Sciences
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4.
University of Washington
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5.
Bohai University
Description
This record contains neuroevolution potential (NEP) and tensor neuroevolution potential (TNEP) models (nep*.txt) for molecular water species, liquid water as well as barium zirconate, along with training data (*.zip). The models were constructed using GPUMD 3.9 (https://gpumd.org/).
Files
dipole_bulk_water.zip
Files
(34.6 MB)
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md5:f38a841212a74dbb89bbad8bec53d487
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md5:711b512056f5de0a7d3b8eb7a5f49141
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md5:e724a69343cad41187a080317c355fbd
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md5:6b98980309cb05dff41b57f9d2a6d47e
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md5:8959d687ad4c06c6fdbc175cd0669e7a
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md5:2de26daa337c4015801c37f54d697a52
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md5:95e4eb1edc7b3384bc2c55a1911cfe69
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md5:78f86f8ef0b4e2e7bb610a3d5e658122
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md5:87dc17b8376747614edae7fcc9ca9812
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27.1 kB | Preview Download |
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md5:4ba2ced02ff1935f3354aaf020aa13b4
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27.1 kB | Preview Download |
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md5:0406c76e6009c7e6903412791bf3a7e9
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27.1 kB | Preview Download |
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md5:8b1909bc2cc30c0fbdfd89fc9463bf9c
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md5:65e08226ea790d3af15a7c89aac02429
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md5:cdffbf13e298e50d5e08131ec67b7c61
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43.4 kB | Preview Download |
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md5:b1f0e91c544ffe26baf7cd2cb5c5db1f
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43.4 kB | Preview Download |
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md5:a6b3f158e20eef8256f414b4a418efa2
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36.5 kB | Preview Download |
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md5:4257d30aa59f5d0b0201081f9e7fe8ae
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43.4 kB | Preview Download |
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md5:0af90fe54d7872ba5db4793f67f29d3e
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20.8 MB | Preview Download |
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md5:b7ac2ebf76b87ecd06d708cddc81a2c5
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2.5 MB | Preview Download |
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md5:ffa4d17796ecb6579364f1cc9eae99c0
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145.1 kB | Preview Download |
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md5:35259d082c0c3f65c9794d12641a14a5
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82.4 kB | Preview Download |
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md5:a63451a3e790ae1146bc04b024994f2c
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240.5 kB | Preview Download |
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md5:07832a96fe507768ca7615f5cc487d4e
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1.4 MB | Preview Download |
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md5:b4b48a0b8b2affa4c2b2eebd2aca7f92
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1.7 MB | Preview Download |