Introduction¶
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.
Change Log¶
Features (non-exhaustive!)¶
Van-Hove analysis
Probability density
Clustering (e.g., k-means with periodic boundary conditions).
Migration path finding and IDPP.
API documentation¶
For detailed documentation of all modules and classes, please refer to the API docs.
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.
License¶
Pymatgen is released under the MIT License. The terms of the license are as follows:
Copyright (c) 2015, Regents of the University of California
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Our Copyright Policy¶
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