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aiida-mlip v0.2.1
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aiida-mlip v0.2.1
  • User guide
    • Getting started
    • Tutorial
    • Data types
    • Calculations
    • Training machine learning models
  • Developer guide
  • API documentation
    • aiida_mlip.calculations package
    • aiida_mlip.data package
    • aiida_mlip.helpers package
    • aiida_mlip.parsers package
    • aiida_mlip.workflows package
  • AiiDA Documentation
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User guideΒΆ

  • Getting started
    • Installation
    • Usage
    • Available calculations
  • Tutorial
    • Running a Geometry optimisation Calculation in aiida-mlip
    • Prerequisites
    • Usage
  • Data types
    • ModelData
      • Usage
    • JanusConfigfile
      • Usage
  • Calculations
    • SinglePoint Calculation
      • Usage
      • Submission
    • Geometry Optimisation calculation
      • Usage
      • Submission
    • Molecular Dynamics calculation
      • Usage
      • Submission
  • Training machine learning models
    • Usage
    • Submission
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Last updated on May 01, 2025