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
»
espaloma.nn.layers.dgl_legacy.gn
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espaloma.nn.layers.dgl_legacy.gn
espaloma.nn.layers.dgl_legacy.
gn
(
model_name
=
'GraphConv'
,
kwargs
=
{}
)
[source]