Python interface

atomicrex provides a Python interface. This enables integration with countless Python libraries, which can be used to employ alternative optimization algorithms (e.g., via scipy), hook up to general machine learning schemes (e.g., via scikit-learn), or implement simple parallelization schemes. Additionally atomicrex can be used as a calculator in ASE.

Contents

• Example: Adding library structures
  • Location
  • Input files
  • Output (files)
• Example: Adding ASE structures
  • Location
  • Input files
  • Output (files)
• Example: Basic fitting
  • Location
  • Input files
  • Output (files)
• Example: Ase calculator
  • Location
  • Input files
  • Output (files)
• Function and class reference