DeePMD_LAMMPS
收藏DataCite Commons2025-08-02 更新2025-05-07 收录
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https://figshare.com/articles/dataset/DeePMD_LAMMPS/28434830/1
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资源简介：
<b>Folder contents:</b><i>01_deepmd</i>: Contains all files necessary for training the NNP model.<i>02_lammps</i>: Includes (1) input files for running NNP-based molecular dynamics simulations, and (2) example MD trajectories.<b>Code availability:</b>Density functional theory calculations were performed using the commercial software VASP (https://www.vasp.at). Molecular dynamics simulations were carried out with the open-source LAMMPS package (https://www.lammps.org). Neural network interatomic potentials were developed using the open-source tools DP-GEN and DeePMD-kit, available on GitHub (https://github.com/deepmodeling).
提供机构：
figshare
创建时间：
2025-02-25
