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MLIP documentation
MLIP documentation

Contents:

  • Installation
  • User guide
    • Data processing
    • Models
    • Model training
    • Batched Inference
    • Simulations
    • Model fine-tuning
  • Migration guide: v1 to v2
  • API reference
    • Data processing
      • Graph
      • Single Graph Dataset Builder
      • Graph Dataset Builder
      • Chemical System Readers
        • Chemical Systems Reader: Interface
        • Extxyz Reader
        • HDF5 Reader
        • ase.Atoms Reader
      • Chemical System
      • Dataset Info
      • Dataset Configs
      • Graph Dataset
      • Combined Graph Dataset
      • Data parallelization and batch prefetching
      • Data split
      • Batching Helpers
      • Helper functions
    • Models
      • MLIP Network: Base Class
      • MLIPNetworkConfig
      • MACE
      • ESEN
      • NequIP
      • ViSNet
      • Force Field predictor
      • Conservative Predictor
      • Hessian Predictor
      • Force Field
      • Inference Context
      • Blocks
      • Readout blocks
      • Prediction
      • Properties
      • 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 for JAX-MD
      • JAX-MD Simulation Engine
      • JAX-MD Simulation Config
      • ASE Simulation Engine
      • MLIP ASE Calculator
      • ASE Simulation Config
      • Temperature scheduling
      • Batched inference
      • NEB Simulation Engine
      • NEB Simulation Config
    • Utilities
      • Multi-host utilities
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Data processingΒΆ

This module contains all code related to dataset reading and processing.

  • Graph
  • Single Graph Dataset Builder
  • Graph Dataset Builder
  • Chemical System Readers
  • Chemical System
  • Dataset Info
  • Dataset Configs
  • Graph Dataset
  • Combined Graph Dataset
  • Data parallelization and batch prefetching
  • Data split
  • Batching Helpers
  • Helper functions
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