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  • DeePMD-kit

DeePMD-kit

  • Openness:3 ★★★
  • Document quality:2 ★★☆

Python/C++ based software package that employs deep learning techniques for construction of interatomic potentials. It implements the Deep Potential, which defines atomic environment descriptors with respect to a local reference frame. The output of many first-principles and molecular dynamics applications can be used as training data, and the trained potentials can be used for molecular dynamics calculations using LAMMPS and path integral molecular dynamics calculations using i-PI.

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Information
Last Update:2023/03/21

Official site

https://docs.deepmodeling.com/projects/deepmd/en/master/

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License

GNU LGPL v3

Related App
  • Amber
  • Atomic Simulation Environment (ASE)
  • CP2K
  • FHI-aims
  • Gaussian
  • LAMMPS
  • QUANTUM ESPRESSO
  • Siesta
  • VASP
Related keywords
  • Density functional method
  • First-principles molecular dynamics
  • Molecular Dynamics (MD)
  • Neural network
  • Quantum chemistry methods
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