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Machine Learned Interatomic Potential eXploration
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Machine Learned Interatomic Potential eXploration
  • Installation
  • Quickstart
    • Command Line Interface
    • Python Interface
  • Concept
    • Datasets
    • Models
    • Recipes
    • Workflows
    • Visualisation
    • Metrics Overview
    • Distributed evaluation
  • Recipes
    • Energy and Force Evaluation
    • Homonuclear Diatomics
    • Energy Volume Curves
    • Invariances
    • Structure Relaxation
    • Molecular Dynamics
    • Nudged Elastic Band
    • Adsorption Energies
    • Phase Diagram
    • Pourbaix Diagram
    • Vibrational Analysis
  • Build your own Graph
    • Combine Multiple Nodes
    • Structure Relaxtion with Custom Nodes
  • Contributing
  • MLIPX Hub
  • Nodes
  • Glossary
  • Abstract Base Classes
  • Authors and Contributing
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RecipesΒΆ

The following recipes are currently available within mlipx.

  • Energy and Force Evaluation
  • Homonuclear Diatomics
  • Energy Volume Curves
  • Invariances
  • Structure Relaxation
  • Molecular Dynamics
  • Nudged Elastic Band
  • Adsorption Energies
  • Phase Diagram
  • Pourbaix Diagram
  • Vibrational Analysis
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Energy and Force Evaluation
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Distributed evaluation
Copyright © 2025, Fabian Zills, Sheena Agarwal, Sandip De
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