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

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API Documentation »
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espaloma.nn.readout.graph_level_readout
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espaloma.nn.readout.graph_level_readout

Classes

GraphLevelReadout(in_features, config_local, ...)

Readout from graph level.

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