nfflr.AtomsDataset

AtomsDataset

AtomsDataset(df[, target, transform, ...])

Dataset of Atoms.

pre-packaged datasets

mlearn_dataset	Construct mlearn dataset with standard splits.
deepmd_hea_dataset	Load deepmd numpy format dataset.
vasprun_dataset	Construct an AtomsDataset from a collection of vasprun.xml files.