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.dataset
espaloma.data.md
espaloma.data.md17_utils
espaloma.data.normalize
espaloma.data.qcarchive_utils
espaloma.data.qcarchive_utils.breakdown_along_time_axis
espaloma.data.qcarchive_utils.fetch_td_record
espaloma.data.qcarchive_utils.get_client
espaloma.data.qcarchive_utils.get_collection
espaloma.data.qcarchive_utils.get_energy_and_gradient
espaloma.data.qcarchive_utils.get_graph
espaloma.data.qcarchive_utils.h5_to_dataset
espaloma.data.qcarchive_utils.make_batch_size_consistent
espaloma.data.qcarchive_utils.weight_by_snapshots
espaloma.data.qcarchive_utils.MolWithTargets
espaloma.data.utils
espaloma
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API Documentation
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espaloma.data
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espaloma.data.qcarchive_utils
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espaloma.data.qcarchive_utils.make_batch_size_consistent
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espaloma.data.qcarchive_utils.make_batch_size_consistent
espaloma.data.qcarchive_utils.
make_batch_size_consistent
(
ds
,
batch_size
=
32
)
[source]