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Featomic 0.6.1 documentation
Featomic 0.6.1 documentation
  • Getting started
    • What is featomic
    • Installation
    • Tutorials: using featomic from Python
      • First descriptor computation
  • How-to guides
    • Computing SOAP features
    • Sample Selection
    • Property Selection
    • Keys selection
    • Splined radial integral
    • Long-range only LODE descriptor
  • Reference guides
    • Calculator reference
      • Spherical expansion
      • Spherical expansion by pair
      • LODE spherical expansion
      • SOAP radial spectrum
      • SOAP power spectrum
      • Atomic Composition
      • Neighbor List
      • Sorted distance vector
    • API documentation
      • Python
        • Available system implementation
        • Available Calculators
        • Miscellaneous
        • Local environments
        • Atomic density
        • Basis functions
        • Splined radial integrals
        • Clebsch-Gordan products
      • TorchScript
        • System
        • Calculators
        • Clebsch-Gordan products
        • TorchScript C++ API reference
          • Calculators
      • Rust
      • C
        • Defining systems
        • Dealing with calculators
        • Miscellaneous
      • C++
        • Defining systems
        • Dealing with calculators
        • Miscellaneous
  • Explanations
    • Core concepts of featomic
    • What is SOAP
    • Rotation-Adapted Features
  • Developer documentation
    • Getting started
    • How-to guides
      • Adding a new calculator
      • Profiling calculation
    • Explanations
      • Code organization
      • Python and C interface
      • SOAP and LODE radial integrals
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ExplanationsΒΆ

The explanation section discusses topics that broaden your knowledge of featomic. The theory behind the calculators and additional useful information are found here to give you more clarity and understanding of what featomic is all about.

  • Core concepts of featomic
  • What is SOAP
  • Rotation-Adapted Features
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Core concepts of featomic
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