trained_model_interface.tar.gz
收藏DataCite Commons2024-06-12 更新2024-07-13 收录
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https://researchdata.cuhk.edu.hk/file.xhtml?persistentId=doi:10.48668/WVQDAK/C9PNK2
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资源简介：
Training Data 2. the `raw` folder contains the raw data for training. The data is converted from the format of `xyz` file. The `raw` folder contains a shuffled dataset where the data is randomly shuffled. The training data is already excluding the long-range part of the potential energy to apply our method. This training data was generated using AIMD-TZVP basis set. This water-air interface system contains 128 water molecules in a PBC box of size {16, 16, 30}; the trajectories contains 29 individual simulations, with a total of 740 ps simulation duration.
提供机构：
CUHK Research Data Repository
创建时间：
2024-06-12
