• What are the units being used in kinisi?

    After kinisi reads in a file, the units are modified such that distances are in angstrom and time in picoseconds (these are the standard units for length and time in MDAnalysis objects, while for VASP we internally convert from femtoseconds to picoseconds on parsing), this means that time objects in the parser_params should use in the input unit (i.e. femtoseconds VASP objects or picoseconds for MDAnalysis objects). The msd attribute are in units of squared-angstrom and the dt attribute are in units of picoseconds. The diffusion or jump-diffusion coefficient has units of squared-centimetre per second and the conductivity is millisiemens per centimetre (these were chosen as they are common units for these parameters).

  • I have been using kinisi in my research and would like to cite the package, how should I do this?

    Thanks for using kinisi, we recommend that you cite the arXiv preprint which discusses the methodology along with a specific reference to the version of kinisi that has been used.

  • How does kinisi work?

    Please have a look at our arXiv preprint to learn about how kinisi works.

  • How does kinisi compare to the similar functionality in pymatgen?

    The kinisi API is based on the pymatgen equivalent. However, kinisi offers insight that is not possible with pymatgen. We investigate this in this Jupyter Notebook.

  • I got a strange memory_limit related error, what’s happening?

    Check out the specific page that we have related to this error.