Published September 1, 2021 | Version v1.0
Software Open

White Rabbit: Detection and geometrical analysis of rings and pores in mesoporous materials

Authors/Creators

  • 1. Spanish National Research Council (CSIC), Instituto de Ciencia de Materiales de Madrid (ICMM)
  • 2. Universidad Pablo de Olavide
  • 3. Eindhoven University of Technology

Description

The algorithm automatically detects the rings of the structures (CIF, PDB, and CAR files) and performs statistics on them: area, distortions, ellipticities and characteristic distances.

Falling down the rabbit hole!

Files

salrodgom/white_rabbit-Zeo.zip

Files (298.0 kB)

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Additional details

Related works

Is reviewed by
Journal article: 10.1021/acs.chemmater.5b02103 (DOI)
Is supplement to
https://github.com/salrodgom/white_rabbit/tree/Zeo (URL)

Funding

European Commission
RASPA - Towards more efficient materials for technological processes 279520

References

  • SRG. Balestra et al., Chemistry of Materials, 2015, 27 (16), 5657-5667, arxiv: 1605.06338, doi: 10.1021/acs.chemmater.5b02103