DeePMD/LAMMPS

(1) Folder contents: ├── 01_dpgen/ # Active learning and data generation using DP-GEN ├── 02_dp/ # DeePMD-kit training data, inputs, and frozen models ├── 03_nep/ # NEP training data (extxyz), inputs, and trained potentials ├── 04_md_lammps/ # LAMMPS input scripts ├── 05_md_gpumd/ # GPUMD input scripts (2) Code availability: Electronic structure calculations used VASP (version 5.4.4; Kresse & Furthmüller, 1996). Molecular dynamics simulations used LAMMPS (version 2Aug2023; Thompson et al., 2022). Machine learning interatomic potentials were developed with DeePMD-kit (v2.2.10; H. Wang et al., 2018), DP-GEN (v0.10.2; Y. Zhang et al., 2020), and GPUMD/NEP (v5.0; Fan et al., 2021, 2022). Thermodynamic equilibrium phase relations and thermoelastic properties of melt and minerals were computed using MAGEMin (version 1.8.5; Riel et al., 2022).