nfflr.Atoms

Atoms

Atoms(cell, positions, numbers, *[, ...])

Atoms: basic atomistic data structure supporting batching

batching

batch	nfflr.batch(g: List[dgl.heterograph.DGLGraph])
unbatch

conversion to other formats

spglib_cell	Unpack Atoms to spglib tuple format.
to_ase	Convert nfflr.Atoms to ase.Atoms.

Graph construction

PeriodicRadiusGraph	Periodic radius graph transform.
PeriodicKShellGraph	Periodic k-neighbor shell graph construction.
PeriodicAdaptiveRadiusGraph	Adaptive periodic radius graph transform.

atom representations

AtomType	Compact atom type lookup table.
AtomPairType	Compact atom pair type lookup table.
AttributeEmbedding	Methods
AtomicNumberEmbedding	Methods
PeriodicTableEmbedding	Additive row and column embedding.