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.data
espaloma.data.collection
espaloma.data.collection.alkethoh
espaloma.data.collection.esol
espaloma.data.collection.md17_new
espaloma.data.collection.md17_old
espaloma.data.collection.zinc
espaloma.data.collection.qca
espaloma.data.dataset
espaloma.data.md
espaloma.data.md17_utils
espaloma.data.normalize
espaloma.data.qcarchive_utils
espaloma.data.utils
espaloma
»
API Documentation
»
espaloma.data
»
espaloma.data.collection
»
espaloma.data.collection.md17_old
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espaloma.data.collection.md17_old
espaloma.data.collection.
md17_old
(
*
args
,
**
kwargs
)
[source]