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qzhu2017 / PyXtal

A code to generate atomic structure with symmetry
MIT License
234 stars 59 forks source link

search for the crystal with desired local environment #217

Closed qzhu2017 closed 1 month ago

qzhu2017 commented 1 year ago
  1. Define the input local environment
  2. Search for compatible list of wp combinations
  3. For each attempt, update the list
  4. Count the statistics