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.