https://github.com/jageo/chemenvfaq

Scripts to answer frequently asked questions about Chemenv
https://github.com/jageo/chemenvfaq

Last synced: about 1 month ago
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Scripts to answer frequently asked questions about Chemenv

• Host: GitHub
• URL: https://github.com/jageo/chemenvfaq
• Owner: JaGeo
• License: bsd-3-clause
• Created: 2024-06-16T13:22:59.000Z (5 months ago)
• Default Branch: main
• Last Pushed: 2024-06-16T13:37:33.000Z (5 months ago)
• Last Synced: 2024-06-16T14:42:11.816Z (5 months ago)
• Language: Python
• Size: 7.81 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# ChemEnvFAQ

Scripts to answer frequently asked questions about Chemenv

## Fixed Neighbors

"get_csm_for_fixed_environments.py" tells you how to get the continous symmetry measure (cms) 

for a fixed set of neighbors and a fixed coordination environment with ChemEnv. As an example, NaCl is chosen.

Here, the "O:6" environment and its csm is analysed.

## Analysis With Valences

ChemEnv can only analyse coordination environments up to 13 neighbors. Therefore, it is often useful to restrict the analysis to cation-anion bonds only. 

Here, an example is shown where the charges have been used for ChemEnv.

## Citation for ChemEnv

Please cite:

[D. Waroquiers, J. George, M. Horton, S. Schenk, K. A. Persson, G.-M. Rignanese, X. Gonze, G. Hautier, Acta Cryst B 2020, 76, 683–695.](https://doi.org/10.1107/S2052520620007994)