config_id identifies a configuration and molecule_id identifies its solute. Multiple environments for one solute remain grouped for uncertainty estimates. ExtXYZ uses Å. Its metadata gives n_solute_atoms; those atoms come first, followed by the environment. Configuration registries supply SMILES, regimes, neighbour counts and source records where applicable.
| Array | Meaning | Unit |
|---|---|---|
points_angstrom |
Exact retained ESP probe positions, shape (N,3) | Å |
delta_esp_hartree_per_e |
Complex-minus-fragments QM response potential | Eh/e |
delta_dipole_debye |
Three Cartesian components of the response dipole | D |
observable_registry.csv maps configuration IDs to NPZ filenames. Some archives include fitted site labels and component results; inspect numpy.load(path).files for their fields. Fitted sites are not unique atomic populations.
| Array | Meaning | Unit |
|---|---|---|
predicted_esp_hartree_per_e |
Potential at reference probe coordinates | Eh/e |
predicted_dipole_debye |
Molecular response dipole | D |
predicted_charges_e |
Atom-centred response charges | e |
predicted_dipoles_e_bohr |
Atom-centred response dipoles | e·bohr |
Dipole-only comparators legitimately lack ESP arrays. Registry paths resolve their outputs. A method is not assigned an ESP score when it does not supply that observable.
Held-out-water base_densities stores complex and ghost-fragment component density matrices, their difference and the component observables. probe_densities stores probe_density_matrix and the isolated water geometry. Rotated variants store density_matrix and positions_angstrom. The decoder and Coulomb-integral code specify the AO basis and ordering. Energy is kcal/mol, torque is kcal/mol and force is kcal/mol/Å in the physical-result tables.
Dense distance-sweep NPZ files store actual water positions and charges, method potentials, fields, energies, forces and torques. Their adjacent JSON lists direction, clearance, orientation IDs and rejected/accepted placements.
Response-ESP NRMSE is RMSE divided by the RMS QM response for that configuration. Average configurations within each solute, then weight solutes equally. Dipole RMSE is the square root of the equally aggregated Cartesian-component MSE. Paired uncertainty resamples solutes, not individual surface points.
The original 48 training environments provide 48 molecular observations, not tens of thousands of independent surface-point examples. Executable metric definitions.