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ml-peg v0.0.1
ml-peg v0.0.1

Contents:

  • User guide
    • Getting started
    • About ML-PEG
    • Benchmarks
      • Surfaces
      • NEBs
      • Supramolecular
      • Physicality
      • Molecular Crystals
      • Molecular Systems
      • Bulk Crystal
  • Developer guide
    • Getting started
    • Adding benchmarks
    • Adding categories
    • Running tests
    • Data
    • Adding new models
  • API documentation
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User guide¶

  • Getting started
    • Dependencies
    • Installation
    • Running the application
  • About ML-PEG
    • Categories
  • Benchmarks
    • Surfaces
      • OC157
      • S24
      • Elemental Slab Oxygen Adsorption
    • NEBs
      • Li diffusion
    • Supramolecular
      • LNCI16
      • S30L
    • Physicality
      • Locality
      • Extensivity
    • Molecular Crystals
      • X23
      • DMC-ICE13
    • Molecular Systems
      • GMTKN55
      • Wiggle150
    • Bulk Crystal
      • Lattice constants
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Copyright © 2025, Elliott Kasoar, Joseph Hart, Ilyes Batatia, Alin M. Elena, Gábor Csányi. All rights reserved
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Last updated on Nov 18, 2025