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1. kinisi-dev/kinisi kinisi-dev/kinisi Public

   A Python package for estimating diffusion properties from molecular dynamics simulations.

   Python 77 15

2. py-sc-fermi py-sc-fermi Public

   py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation ener…

   Python 30 9

3. site-analysis site-analysis Public

   Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites

   Python 18 4

4. bsym bsym Public

   A Basic Symmetry Module (Python)

   Python 17 6

5. hofmann hofmann Public

   Ball-and-stick crystal structure viewer for Python. Publication-quality matplotlib rendering with vector SVG/PDF output, pymatgen interoperability, and Jupyter notebook support.

   Python 7

6. polyhedral-analysis polyhedral-analysis Public

   Python 5 2