add 20 molecules from perturbed fock QM9 dataset and from perturbed fock QMUGs dataset
Browse filesThis view is limited to 50 files because it contains too many changes.
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- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/abs_max/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/abs_max/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/abs_max/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/mean/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/mean/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/mean/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/std/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/std/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/std/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_atom_type_bias/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_atom_type_bias/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_atom_type_bias/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_atom_type_bias/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_atom_type_bias/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_atom_type_bias/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_global_bias/.zarray +10 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_global_bias/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_global_bias/0 +1 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_global_bias/.zarray +10 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_global_bias/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_global_bias/0 +1 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/abs_max/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/abs_max/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/abs_max/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/mean/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/mean/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/mean/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/std/.zarray +20 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/std/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/coeffs/std/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/abs_max/.zarray +10 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/abs_max/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/abs_max/0 +0 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/mean/.zarray +10 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/mean/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/mean/0 +1 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/std/.zarray +10 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/std/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_atom_ref/std/0 +1 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_scalar_atom_ref/.zgroup +3 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_scalar_atom_ref/abs_max/.zarray +10 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_scalar_atom_ref/abs_max/.zattrs +4 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_scalar_atom_ref/abs_max/0 +1 -0
- QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/energy_minus_scalar_atom_ref/mean/.zarray +10 -0
QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/.zgroup
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QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/constant/initial_guess_delta/abs_max/.zattrs
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QM9_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr/ground_state_only/atom_ref_energy_only_atom_type_bias/.zarray
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"fill_value": 0.0,
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| 6 |
+
"filters": null,
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| 7 |
+
"order": "C",
|
| 8 |
+
"shape": [],
|
| 9 |
+
"zarr_format": 2
|
| 10 |
+
}
|