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MLIP documentation
MLIP documentation

Contents:

  • Installation
  • User guide
    • Data processing
    • Models
    • Model training
    • Simulations
    • Model fine-tuning
  • API reference
    • Data processing
      • Graph Dataset Builder
      • Chemical System Readers
        • Chemical Systems Reader: Interface
        • Extxyz Reader
        • HDF5 Reader
        • Combined Reader
        • Reader Utilities
      • Chemical System
      • Dataset Info
      • Dataset Configs
      • Atomic Number Table
      • Graph Definition
      • Graph Dataset
      • Data parallelization and batch prefetching
      • Data split
      • Helper functions
    • Models
      • MLIP Network: Base Class
      • MACE
      • NequIP
      • ViSNet
      • Force Field predictor
      • Force Field
      • Prediction
      • Model I/O
      • Loss
      • Model options: Enum classes
    • Model training
      • Training Loop
      • Training Loop Config
      • Training state
      • Training step
      • Optimizer
      • Exponential Moving Average (EMA)
      • IO handling during training
      • Model evaluation
      • Fine-tuning utilities
    • Simulations
      • Simulation Engine: Interface
      • Simulation Config
      • Simulation State
      • Simulation Enums
      • Create graph from ASE atoms
      • JAX-MD Simulation Engine
      • JAX-MD Simulation Config
      • ASE Simulation Engine
      • MLIP ASE Calculator
      • ASE Simulation Config
      • Temperature scheduling
      • Batched inference
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ModelsΒΆ

This module contains all code related to models.

  • MLIP Network: Base Class
  • MACE
  • NequIP
  • ViSNet
  • Force Field predictor
  • Force Field
  • Prediction
  • Model I/O
  • Loss
  • Model options: Enum classes
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MLIP Network: Base Class
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Helper functions
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