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torch-pme
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  • What is torch-pme
  • Installation
  • Basic Usage
  • Examples
    • Computations with Multiple Charge Channels
    • Advanced neighbor list usage
    • Examples of the MeshInterpolator class
    • Examples of the KSpaceFilter class
    • Custom models with automatic differentiation
    • Splined potentials
    • Computing LODE descriptors
    • Optimizing a linear combination of potentials
    • Atomistic model for molecular dynamics
    • A comparison between calculators
    • Parameter tuning for range-separated models
    • 4-site water models
    • Basic Usage
  • API reference
    • Potentials
      • CombinedPotential
      • CoulombPotential
      • InversePowerLawPotential
      • Potential
      • PotentialDipole
      • SplinePotential
    • Calculators
      • Calculator
      • CalculatorDipole
      • EwaldCalculator
      • P3MCalculator
      • PMECalculator
    • Tuning
      • Base Classes
      • Tune Ewald
      • Tune P3M
      • Tune PME
    • Prefactors
    • Metatensor Bindings
    • Library Functions
      • Kspace filter
      • Kvectors
      • Math
      • Mesh Interpolator
      • Splines
    • Changelog
  • Contributing
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Library FunctionsΒΆ

General Library functions and classes of mathematical helper functions, which are used for the Potentials and Calculators.

  • Kspace filter
  • Kvectors
  • Math
  • Mesh Interpolator
  • Splines
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Kspace filter
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Metatensor Bindings
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