MLIP-MD: Machine Learning Interatomic Potentials for Molecular Dynamics Simulations

73.5 MB of data generated using electronic structure calculations and molecular dynamics simulations. The dataset was created by Liang Yuan and last updated on June 1, 2026. It likely contains parameters or results from simulations using VASP, LAMMPS, GPUMD, DeePMD-kit, DP-GEN, and GPUMD-NEP.

Use Cases

• Training machine learning potentials based on the use of DeePMD-kit and DP-GEN mentioned in the description
• Benchmarking molecular dynamics simulation results based on the use of LAMMPS and GPUMD
• Analyzing polycrystal structures based on the use of Atomsk for model construction

Strengths

• 73.5 MB of data available for download
• Clear attribution of software versions and references used in its creation
• Released under a CC-BY-4.0 license

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

figshare

Collection Method

Generated from electronic structure calculations and molecular dynamics simulations using specified software packages.

Freshness

Last updated 2026-06-01 02:05:16