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KLIFF 0.4.1 documentation
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KLIFF 0.4.1 documentation

The Basics

  • Installation
  • Tutorials
    • Train a linear regression potential
    • Train a Lennard-Jones potential
    • Train a Stillinger-Weber potential
    • Parameter transformation for the Stillinger-Weber potential
    • Train a neural network potential
    • Train a neural network potential for SiC
    • MCMC sampling
  • 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
  • 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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Python Module Index

k
 
k
- kliff
    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
Copyright © 2021, Mingjian Wen
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