/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.

Primary LanguageJupyter NotebookOtherNOASSERTION

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.