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torch-pme 0.1.0 documentation
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  • What is torch-pme
  • Installation
  • 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
  • API reference
    • Potentials
      • CombinedPotential
      • CoulombPotential
      • InversePowerLawPotential
      • Potential
      • SplinePotential
    • Calculators
      • Calculator
      • EwaldCalculator
      • P3MCalculator
      • PMECalculator
    • Metatensor Bindings
    • General library functions
      • Kspace filter
      • Kvectors
      • Mesh Interpolator
    • General utility functions
      • Prefactors
      • Tuning
    • Changelog
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API referenceΒΆ

Note

This is the documentation for version 0.1.0. For other versions, we refer to the following pages:

Version 0.1
0.1.0
https://lab-cosmo.github.io/torch-pme/v0.1.0/references/index.html

The main references for public functions and classes inside torch-pme. For example refer to the Examples section.

  • Potentials
  • Calculators
  • Metatensor Bindings
  • General library functions
  • General utility functions
  • Changelog
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