xnn.common.data.hub.hdnnp4g#

Builder for the benchmark systems of the fourth-generation HDNNP paper.

Ko, Finkler, Goedecker and Behler (Nat. Commun. 12, 398, 2021) introduced four systems in which charge transfer is non-local, each with total energies, forces and Hirshfeld charges from FHI-aims (PBE):

  • carbon_chain: 10019 C10H2 and C10H3+ chains;

  • ag_clusters: 11013 Ag3+ and Ag3- clusters;

  • nacl_clusters: 5000 Na9Cl8+ and Na8Cl8+ clusters;

  • au2_mgo: 5000 periodic structures of an Au2 dimer on an undoped or an Al-doped MgO(001) slab (110 atoms);

  • au2_mgo_minima: the four DFT-optimized au2_mgo structures, in the order non-wetting doped, non-wetting undoped, wetting doped, wetting undoped.

The data is read from extended XYZ copies in angstrom and eV: the molecules and au2_mgo_minima from the data repository of the CACE long-range paper (Kim, King, Zhong and Cheng, Nat. Commun. 2025; CC BY-NC 4.0), au2_mgo from the repository of the latent Ewald summation paper (Cheng, npj Comput. Mater. 2025).

Notes

  • There is no official split (the paper split 90/10 at random), so the data comes as one "all" split.

  • The total charge of a structure is the sum of its Hirshfeld charges.

  • Reading the files needs the ase extra.

Classes

HDNNP4GBuilder()

Builder for the four benchmark systems of Ko et al. (2021).
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