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Pantea 0.11.0 documentation

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  • Pantea
  • Installation
  • Usage
  • Theory
  • pantea
  • Contributing
  • Credits

Site Navigation

  • Pantea
  • Installation
  • Usage
  • Theory
  • pantea
  • Contributing
  • Credits

Section Navigation

  • Getting started
  • Getting started
    • Imports
    • Dataset
      • RuNNer
        • Split train and validation structures
    • Structure
      • Compare between structures
      • Calculate distance between atoms
      • Find neighboring atom
      • Per-atom energy offset
    • Descriptor
      • Computing descriptor values
      • Gradient
    • Scaler
      • Fitting scaling parameters
    • Model
      • Atomic Potential
    • Neural Network Potential
      • Read dataset
      • Load potential parameters
      • Predictions

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