xnn.common.data.hub.argon_md#

Argon MD dataset builder (bundled with xnn).

A small dataset of periodic argon configurations with reference energies, forces and stress, used by the example notebooks (examples/*/*_argon_train_test.ipynb and *_argon_density_md.ipynb). It is stored in the MACE convention (extxyz with REF_energy / REF_forces / REF_stress and a leading config_type=IsolatedAtom reference frame) and ships inside the repository under datasets/argon_md/, so it loads offline with no download.

Notes

  • Energies are in eV, forces in eV/A, positions in angstrom, stress in eV/A^3 – the conventions used elsewhere in xnn.

  • The config_type=IsolatedAtom reference frames (the per-element E0) are dropped from the returned structures; for argon E0 is 0.0, so no atomic-energy shift is needed.

Classes

ArgonMDBuilder()

Builder for the bundled argon MD dataset.
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