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NOTES.md

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IPFitting Development Notes

List of variations to explore

  • Laplace Regulariser
    • Integrate w.r.t. r or x
    • Apply Laplace w.r.t. r, x, or R?
  • How to incorporate environment
    • next logical step: simple sums of pair potentials for the environment representation
    • then bond-angles?
  • "Correct" weights for forces and virials
  • Choice of space transform
    • speed vs accuracy, polynmomials vs exponentials
    • possibly optimise the meta-parameters e.g. the a in exp( - a k r )
  • high-pressure data and match with 2B for core (forgot the name)
  • different choices of the angle variable, angle, cos, or just ip (current)
  • BL vs BA
  • Is there some way to use orthogonal invariant polynomials?