espaloma

Contents:

Installation
Deploy espaloma 0.3.2 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

API Documentation
espaloma.nn
espaloma.nn.readout
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espaloma.nn.readout

Modules

`base_readout`
`charge_equilibrium`	Charge equilibrium.ß
`graph_level_readout`
`janossy`
`node_typing`

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