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Featomic 0.6.2 documentation
Featomic 0.6.2 documentation
  • Getting started
    • What is featomic
    • Installation
    • Tutorials: using featomic from Python
      • First descriptor computation
  • How-to guides
    • Computing SOAP features
    • Computing \(\lambda\)-SOAP features
    • Computing density correlations
    • Computing the bispectrum
    • Conclusion
    • Sample Selection
    • Property Selection
    • Keys selection
    • Splined radial integral
    • Long-range only LODE descriptor
    • Computing per-pair equivariant features
  • 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 implementations
        • 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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