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Add-on to pymatgen for diffusion analysis.

Project description

# Pymatgen-diffusion

This is an add-on to pymatgen for diffusion analysis that is developed by the Materials Virtual Lab. Note that it relies on pymatgen for structural manipulations, file io, and preliminary analyses. In particular, pymatgen’s DiffusionAnalyzer is used heavily. The purpose of this add-on is to provide other diffusion analyses, using trajectories extracted using the DiffusionAnalyzer class.

This is, and will always be, a scientific work in progress. Pls check back for more details.

# Features (non-exhaustive!)

  1. Van-Hove analysis
  2. Probability density
  3. Clustering (e.g., k-means with periodic boundary conditions).

# Citing

If you use this package, please consider citing the relevant publications documented in each analysis.

# Contributing

We welcome contributions in all forms. If you’d like to contribute, please fork this repository, make changes and send us a pull request!

# Acknowledgements

This code is funded by the National Science Foundation’s Designing Materials to Revolutionize and Engineer our Future (DMREF) program under Grant No. 1436976.

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Files for pymatgen-diffusion, version 0.1.3
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