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1. JuliaMolSim/DFTK.jlJuliaMolSim/DFTK.jlPublic

   Density-functional toolkit

   Julia 536 108

2. ad-kernelsad-kernelsPublic

   Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"

   Jupyter Notebook 14 1

3. ad-dfptad-dfptPublic

   Code for the paper "Algorithmic differentiation for plane-wave DFT"

   Jupyter Notebook 10 1

4. sdf_jaxsdf_jaxPublic

   Utilities for neural signed distance fields in JAX.

   Jupyter Notebook 8

5. visualizing jaxprsvisualizing jaxprs

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   importjax

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   fromjaximportcore

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   fromgraphvizimportDigraph

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   importitertools

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6. Kernel regression in dex-langKernel regression in dex-lang

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   import plot

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   -- Conjugate gradients solver

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   def solve (mat:m=>m=>Float) (b:m=>Float) : m=>Float =

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    x0 = for i:m. 0.0