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KLIFF 0.4.3 documentation
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The Basics

  • Installation
  • Tutorials
    • Train a Stillinger-Weber potential
    • Train a neural network potential
    • Train a neural network potential for SiC
    • Parameter transformation for the Stillinger-Weber potential
    • MCMC sampling
    • Train a Lennard-Jones potential
    • Train a linear regression potential
  • Theory
  • Frequently Used Modules
    • Dataset
    • Models
    • Descriptors
    • Calculators
    • Loss
    • Uncertainty Quantification (UQ)

Advanced Topics

  • How To
    • Save and load a model
    • Install a model
    • Implement a new model
    • Run in parallel mode
  • Command Line Tool
  • Contributing guide

Extra Information

  • Change Log
  • Change Log
  • Change Log
  • Change Log
  • Frequently Asked Questions
  • Package Reference
    • kliff.analyzers
    • kliff.atomic_data
    • kliff.calculators
    • kliff.dataset
    • kliff.descriptors
    • kliff.error
    • kliff.log
    • kliff.loss
    • kliff.models
    • kliff.neighbor
    • kliff.nn
    • kliff.parallel
    • kliff.uq
    • kliff.utils
  • GitHub Repository
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How To#

Some (incomplete) examples demonstrating how to use KLIFF.

  • Save and load a model
  • Install a model
  • Implement a new model
  • Run in parallel mode
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Save and load a model
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Uncertainty Quantification (UQ)
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