mlcg
/
  • Data and datasets
    • Molecular Data Representation
    • Fixed datasets
    • H5 Dataset
  • Geometry and Neighbor lists
    • Internal Coordinate Functions
    • Neighbor Lists
    • Topology Utilities
    • Statistics Utilities
  • Model utilities
    • Priors
    • Cutoff Functions
    • Radial Basis Functions
    • MLIPs
    • Gradient/sum wrappers
    • Loss Functions
  • Training
  • Simulations
    • Langevin Simulation
    • Overdamped Simulation
    • Parallel Tempering Simulation
    • Simulation utilities
  • Miscellaneous utilities
    • Coarse Graining
    • General utilities
    • Molecular utilities
  • Developer Documentation
    • Documentation
    • Tests
  • Examples
  • Bibliography
  1. mlcg /
  2. Model utilities

Model utilitiesΒΆ

mlcg.nn provides several utilities to build a hybrid potential with different priors (physical terms) and MLIPs to complement them.

  • Priors
  • Cutoff Functions
  • Radial Basis Functions
  • MLIPs
  • Gradient/sum wrappers
  • Loss Functions
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Statistics Utilities
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Priors

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