espaloma

Contents:

  • Installation
  • Deploy espaloma 0.2.0 force field to parametrize your MM system
  • Atom typing recovery experiment.
  • Toy experiment: Molecular mechanics (MM) fitting on subsampled PhAlkEthOH dataset.
  • Quantum mechanics (QM) fitting experiment.
  • API Documentation
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To reproduce experiments in paper https://arxiv.org/abs/2010.01196

Contents:

  • Atom typing recovery experiment.
    • Installation and Imports
    • Get dataset
    • Assign legacy typing
    • Data massaging
    • Defining model
    • Define graph-level loss function
    • Train the model
  • Toy experiment: Molecular mechanics (MM) fitting on subsampled PhAlkEthOH dataset.
    • Installation and imports
    • Load dataset
    • Define model
    • Define optimizer
    • Train it!
    • Inspect
  • Quantum mechanics (QM) fitting experiment.
    • Installation and imports
    • Load dataset
    • Define model
    • Define optimizer
    • Train it!
    • Inspect
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