PyAR

Getting started

  • First Successful Run
  • Quickstart
  • Installation
  • Usage
  • Selected Publications

Chemistry tasks

  • Aggregation and Cluster Search
  • Reaction Search
  • Solvation and Growth Around a Core
  • Bond Scan

Tools and reference

  • Relative Energy Table
  • Molecule
  • Trial Direction Sampling

Backend guides

  • Backend Guides
  • xTB Guide
  • AIMNet2 Backend
  • ORCA Backend
  • Gaussian Backend
  • MOPAC Backend
  • OpenBabel Backend
  • Psi4 Backend

Developer documentation

  • Workflow Internals
  • Biased Reaction Optimization
  • API Reference
  • Reference
  • Generated API from Docstrings
  • Architecture Roadmap
PyAR
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