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MPmorph

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

MPmorph provides:

  • Infrastructure for dynamic VASP MD workflows:
    • Tools to create dynamic MD workflows using atomate
    • E.g. generation of new MD runs based on the given criterion (currently pressure, for liquid/amorphous phase density estimation)
  • Tools for statistical analysis of:
    • Static observables:
      • Radial distribution functions
      • Coordination numbers
      • Voronoi analysis
      • Polyhedra connectivities
      • Thermodynamic quantities
    • Diffusion coefficients:
      • Robust calculation of diffusion coefficients (D) and activation energies (Q).
      • Rigorous error analysis for D and Q.

Citation

If you use mpmorph, please cite the following papers:

  • Aykol, M., Dwaraknath, S.S., Sun, W. and Persson, K.A., 2018. Thermodynamic limit for synthesis of metastable inorganic materials. Science advances, 4(4), p.eaaq0148.
  • Aykol, M. and Persson, K.A., 2018. Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum. ACS applied materials & interfaces, 10(3), pp.3039-3045.