espaloma.data.qcarchive_utils

Functions

breakdown_along_time_axis(g[, batch_size])
fetch_td_record(record)
get_client()
get_collection(client[, collection_type, name])
get_energy_and_gradient(snapshot)	Note: force = - gradient
get_graph(collection, record_name)
h5_to_dataset(df)
make_batch_size_consistent(ds[, batch_size])
weight_by_snapshots(g[, key])

Classes

MolWithTargets(offmol, xyz, energies, gradients)