PDynA

PDynA is an open-source Python package for computing structural properties of perovskites from molecular dynamics output.

Key Features

All features and functionality are fully-customisable:

  • Processing of MD Trajectory: Read from most of the common MD software outputs.

  • Structural Analysis: Compute structural properties of the perovskite structure including (local) lattice parameters, time-averaged structure, molecular motion, site displacements, etc.

  • Octahedral deformation: Compute octahedral tilting and distortion, giving direct information on phase transformation and dynamic ordering.

  • Spatial and Time Correlations: Calculate the correlation of various properties in space and time, with customizable functions.

  • Vectorization and Parallelization: Most of the functions are vectorized and/or can be parallelized with multi-threading, under an almost perfect scaling.

  • Plotting: Generate plots of computed outputs, providing visual intuition on the key properties, and can also be easily tuned for your needs.

  • Python Interface: Customisable and modular Python API.

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Citation

If you use PDynA in your research, please cite: