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
    • espaloma.mm
    • espaloma.nn
      • espaloma.nn.baselines
      • espaloma.nn.layers
      • espaloma.nn.readout
        • espaloma.nn.readout.base_readout
        • espaloma.nn.readout.charge_equilibrium
        • espaloma.nn.readout.graph_level_readout
        • espaloma.nn.readout.janossy
        • espaloma.nn.readout.node_typing
      • espaloma.nn.sequential
    • espaloma.graphs
    • espaloma.data
espaloma
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espaloma.nn.readout

Modules

espaloma.nn.readout.base_readout

espaloma.nn.readout.charge_equilibrium

Charge equilibrium.ß

espaloma.nn.readout.graph_level_readout

espaloma.nn.readout.janossy

espaloma.nn.readout.node_typing

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© Copyright 2020, Yuanqing Wang @ choderalab // MSKCC..

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