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.graphs
espaloma.graphs.deploy
espaloma.graphs.graph
espaloma.graphs.graph.BaseGraph
espaloma.graphs.graph.Graph
espaloma.graphs.legacy_force_field
espaloma.graphs.utils
espaloma.data
espaloma
»
API Documentation
»
espaloma.graphs
»
espaloma.graphs.graph
»
espaloma.graphs.graph.BaseGraph
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espaloma.graphs.graph.BaseGraph
class
espaloma.graphs.graph.
BaseGraph
[source]
Bases:
abc.ABC
Base class of graph.
__init__
(
)
[source]
Methods
__init__
()