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  1. sciai-test-mol-qm9/.gitattributes +3 -0
  2. sciai-test-mol-qm9/dataset_info.yaml +27 -0
  3. sciai-test-mol-qm9/labels/0000001.zarr.zip +3 -0
  4. sciai-test-mol-qm9/labels/0000002.zarr.zip +3 -0
  5. sciai-test-mol-qm9/labels/0000003.zarr.zip +3 -0
  6. sciai-test-mol-qm9/labels/0000004.zarr.zip +3 -0
  7. sciai-test-mol-qm9/labels/0000005.zarr.zip +3 -0
  8. sciai-test-mol-qm9/labels/0000006.zarr.zip +3 -0
  9. sciai-test-mol-qm9/labels/0000007.zarr.zip +3 -0
  10. sciai-test-mol-qm9/labels_local_frames/0000001.zarr.zip +3 -0
  11. sciai-test-mol-qm9/labels_local_frames/0000002.zarr.zip +3 -0
  12. sciai-test-mol-qm9/labels_local_frames/0000003.zarr.zip +3 -0
  13. sciai-test-mol-qm9/labels_local_frames/0000004.zarr.zip +3 -0
  14. sciai-test-mol-qm9/labels_local_frames/0000005.zarr.zip +3 -0
  15. sciai-test-mol-qm9/labels_local_frames/0000006.zarr.zip +3 -0
  16. sciai-test-mol-qm9/labels_local_frames/0000007.zarr.zip +3 -0
  17. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000001.zarr.zip +3 -0
  18. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000002.zarr.zip +3 -0
  19. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000003.zarr.zip +3 -0
  20. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000004.zarr.zip +3 -0
  21. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000005.zarr.zip +3 -0
  22. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000006.zarr.zip +3 -0
  23. sciai-test-mol-qm9/labels_local_frames_global_symmetric_natrep/0000007.zarr.zip +3 -0
  24. sciai-test-mol-qm9/split.pkl +3 -0
  25. sciai-test-mol-qm9/split.yaml +11 -0
sciai-test-mol-qm9/.gitattributes ADDED
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+ labels/*.zarr.zip filter=lfs diff=lfs merge=lfs -text
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+ labels_local_frames/*.zarr.zip filter=lfs diff=lfs merge=lfs -text
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+ labels_local_frames_global_symmetric_natrep/*.zarr.zip filter=lfs diff=lfs merge=lfs -text
sciai-test-mol-qm9/dataset_info.yaml ADDED
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+ kohn_sham:
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+ basis: 6-31G(2df,p)
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+ xc: PBE
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+ initialization: minao
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+ unrestricted: false
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+ spin: 0
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+ grid_level: 3
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+ prune_method: nwchem_prune
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+ density_fit_basis: def2-universal-jfit
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+ density_fit_threshold: 30
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+ convergence_tolerance: 1.0e-09
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+ use_perturbation: false
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+ perturbation_cfg:
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+ start_std: 0.1
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+ end_std: 0.002
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+ start_cycle: 4
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+ end_cycle: 24
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+ of_basis_set: ${of_basis_set}
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+ density_fitting_method: hartree+external_mofdft
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+ of_basis_set: even_tempered_2.5
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+ dataset:
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+ _target_: mldft.datagen.datasets.qm9.QM9
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+ name: sciai-test-mol
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+ filename: qm9
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+ raw_data_dir: ${oc.env:DFT_DATA}/${dataset.name}/raw/
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+ kohn_sham_data_dir: ${oc.env:DFT_DATA}/${dataset.name}/kohn_sham/
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+ label_dir: ${oc.env:DFT_DATA}/${dataset.name}/labels/
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sciai-test-mol-qm9/split.yaml ADDED
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+ sizes: {train: 17, val: 18, test: 24}
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+ train:
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+ - [sciai-test-mol, 0000004.zarr.zip, 8]
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+ - [sciai-test-mol, 0000005.zarr.zip, 9]
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+ val:
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+ - [sciai-test-mol, 0000003.zarr.zip, 8]
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+ - [sciai-test-mol, 0000006.zarr.zip, 10]
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+ test:
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+ - [sciai-test-mol, 0000001.zarr.zip, 8]
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+ - [sciai-test-mol, 0000002.zarr.zip, 8]
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+ - [sciai-test-mol, 0000007.zarr.zip, 8]