Welcome to AniSOAP’s documentation!

AniSOAP is a Python library for creating descriptors of chemical systems suitable for machine learning use. This project aims to extend the popular Smooth Overlap of Atomic Positions (SOAP) descriptors to coarse-grained systems consisting of aspherical particles with anisotropic interactions.

Note

This project is under active development.

Note

AniSOAP documentation is a work in progress; please contact us with questions not yet addressed here.

Contents:

• Installation
  • Dependencies
  • Installing AniSOAP
  • Testing
  • Local Documentation Build
• Getting Started
  • Introduction
  • First Steps
  • Key Concepts
• Examples
• API Reference
  • Representations
  • Utilities