Descriptors

Descriptors convert atomic environments into fixed-size feature vectors. They implement Descriptor, are configured under dataset.descriptors, and may be used by various Datasets.

Available implementations

The descriptor registry provides six types:

wacsf (WACSF) computes weighted atom-centred symmetry functions.
rdc (RDC) computes a radial distribution curve.
mace (MACE) extracts per-atom features from a MACE model.
direct (DIRECT) reads precomputed descriptor vectors from .txt files in source_dir.
soap (SOAP) computes SOAP features with dscribe.
pdos (PDOS) computes a projected density of states using the xtb or pyscf backend.

Examples

dataset:
  dataset_type: descriptor
  descriptors:
    - descriptor_type: wacsf
      r_min: 1.0
      r_max: 6.0
      n_g2: 16
      n_g4: 32

API reference

See the API reference for xanesnet.descriptors for the complete constructor interfaces.