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equiv_dens_ml

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muhammadhasyim

Add dataset card: layout, excluded OMol25 data, formats, download instructions

c092946 verified 1 day ago

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Add QM7x raw HDF5 campaign inputs (excludes regenerated shard-tracking manifests) 1 day ago
.gitattributes

3.1 kB
Add QM7x raw HDF5 campaign inputs (excludes regenerated shard-tracking manifests) 1 day ago
README.md

4.6 kB
Add dataset card: layout, excluded OMol25 data, formats, download instructions 1 day ago
atomization_energy_augccpvdz.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.ndarray"
How to fix it?
483 Bytes
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvdz_orbital_basis.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.ndarray",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct"
How to fix it?
4.58 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvqzjkfit_orbital_basis_df.npy
Detected Pickle imports (4)
- "numpy.ndarray",
- "numpy.dtype",
- "numpy.core.multiarray.scalar",
- "numpy.core.multiarray._reconstruct"
How to fix it?
14.2 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvqzjkfit_orbital_basis_df_8el.npy
Detected Pickle imports (4)
- "numpy.ndarray",
- "numpy._core.multiarray.scalar",
- "numpy.dtype",
- "numpy._core.multiarray._reconstruct"
How to fix it?
14.8 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvqzjkfit_orbital_basis_libcint_df.npy
Detected Pickle imports (4)
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.core.multiarray.scalar"
How to fix it?
21.2 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvqzjkfit_radial_coeffs_df.npy
Detected Pickle imports (3)
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.ndarray"
What is a pickle import?
21.3 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvqzjkfit_radial_coeffs_libcint_df.npy
Detected Pickle imports (3)
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
31.7 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
augccpvqzjkfit_radial_coeffs_libcint_df_8el.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
24.4 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
ethanethiol_combo_Aidx-1000.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
638 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
ethanethiol_combo_Aidx-1000_pyscf_augccpvdz.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
How to fix it?
139 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
ethanethiol_rand-1000.npy
Detected Pickle imports (3)
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.ndarray"
What is a pickle import?
638 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
ethanethiol_rand-1000_pyscf_augccpvdz.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
How to fix it?
139 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
ethanol_train_10.npy
Detected Pickle imports (3)
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
4.47 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
free_atom_densities_augccpvdz_augccpvqzjkfit.npy
Detected Pickle imports (7)
- "torch.storage._load_from_bytes",
- "collections.OrderedDict",
- "numpy.dtype",
- "scipy.interpolate._bsplines.BSpline",
- "torch._utils._rebuild_tensor_v2",
- "numpy.core.multiarray._reconstruct",
- "numpy.ndarray"
How to fix it?
155 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
free_atom_densities_augccpvdz_augccpvqzjkfit_pyscf.npy
Detected Pickle imports (7)
- "torch._utils._rebuild_tensor_v2",
- "collections.OrderedDict",
- "scipy.interpolate._bsplines.BSpline",
- "numpy.core.multiarray._reconstruct",
- "torch.storage._load_from_bytes",
- "numpy.ndarray",
- "numpy.dtype"
How to fix it?
169 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
free_atom_densities_augccpvdz_augccpvqzjkfit_pyscf_minimized.npy
Detected Pickle imports (7)
- "torch._utils._rebuild_tensor_v2",
- "scipy.interpolate._bsplines.BSpline",
- "torch.storage._load_from_bytes",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "collections.OrderedDict",
- "numpy.ndarray"
How to fix it?
150 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
free_atom_densities_augccpvdz_augccpvqzjkfit_pyscf_minimzed.npy
Detected Pickle imports (7)
- "torch._utils._rebuild_tensor_v2",
- "scipy.interpolate._bsplines.BSpline",
- "torch.storage._load_from_bytes",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "collections.OrderedDict",
- "numpy.ndarray"
How to fix it?
150 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
free_atom_densities_def2tzvpd_augccpvqzjkfit_pyscf_wb97m-v.npy
Detected Pickle imports (5)
- "scipy.interpolate._bsplines.BSpline",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype",
- "scipy.interpolate._bsplines._BSpline",
- "numpy.ndarray"
How to fix it?
47.7 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
free_atom_densities_def2tzvpd_augccpvqzjkfit_pyscf_wb97m-v_hco.npy
Detected Pickle imports (5)
- "scipy.interpolate._bsplines._BSpline",
- "numpy._core.multiarray._reconstruct",
- "scipy.interpolate._bsplines.BSpline",
- "numpy.ndarray",
- "numpy.dtype"
How to fix it?
75.8 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_combined_augccpvdz.npy
Detected Pickle imports (3)
- "numpy.core.multiarray._reconstruct",
- "numpy.ndarray",
- "numpy.dtype"
What is a pickle import?
76.2 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_combined_augccpvdz_df_augccpvqzjkfit.npy
Detected Pickle imports (4)
- "numpy.ndarray",
- "numpy.core.multiarray.scalar",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
How to fix it?
5.1 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_test_augccpvdz.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
25.4 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_test_augccpvdz_df_augccpvqzjkfit.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
How to fix it?
1.7 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_test_dft_augccpvdz_df_hm_dm_oe_calc.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
How to fix it?
4.44 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_train_augccpvdz.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
25.4 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_train_augccpvdz_df_augccpvqzjkfit.npy
Detected Pickle imports (4)
- "numpy.ndarray",
- "numpy.core.multiarray.scalar",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
How to fix it?
1.7 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_train_dft_augccpvdz_df_hm_dm_oe_calc.npy
Detected Pickle imports (4)
- "numpy.core.multiarray._reconstruct",
- "numpy.core.multiarray.scalar",
- "numpy.ndarray",
- "numpy.dtype"
How to fix it?
4.44 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_valid_augccpvdz.npy
Detected Pickle imports (3)
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
25.4 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_valid_augccpvdz_df_augccpvqzjkfit.npy
Detected Pickle imports (4)
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.core.multiarray.scalar",
- "numpy.ndarray"
How to fix it?
1.7 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_small_valid_dft_augccpvdz_df_hm_dm_oe_calc.npy
Detected Pickle imports (4)
- "numpy.core.multiarray.scalar",
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct"
How to fix it?
4.44 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_static_pyscf_dft_augccpvdz_df_hm_dm_oe.npy
Detected Pickle imports (3)
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
4.26 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
h2o_static_pyscf_dft_augccpvdz_df_hm_dm_oe_calc.npy
Detected Pickle imports (4)
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.core.multiarray.scalar",
- "numpy.ndarray"
How to fix it?
795 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_test_dft_augccpvdz_base.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
57.3 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_train_dft_augccpvdz.npy
Detected Pickle imports (3)
- "numpy._core.multiarray._reconstruct",
- "numpy.ndarray",
- "numpy.dtype"
What is a pickle import?
9.75 GB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_train_dft_augccpvdz_base.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
23.5 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_train_dft_augccpvdz_orca_base.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
26.6 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_valid_dft_augccpvdz.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
1.22 GB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_valid_dft_augccpvdz_base.npy
Detected Pickle imports (3)
- "numpy.dtype",
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
2.94 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
qm7x_valid_dft_augccpvdz_orca_base.npy
Detected Pickle imports (3)
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.ndarray"
What is a pickle import?
3.32 MB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
resorcinol_augccpvdz_test.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
681 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
resorcinol_combo_kmeansidx-1000_train.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy.dtype",
- "numpy.core.multiarray._reconstruct"
What is a pickle import?
962 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
thiophene10mer_init.npy
Detected Pickle imports (3)
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype",
- "numpy.ndarray"
What is a pickle import?
14.8 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
thiophene11mer_init.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
16.2 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
thiophene12mer_init.npy
Detected Pickle imports (3)
- "numpy._core.multiarray._reconstruct",
- "numpy.ndarray",
- "numpy.dtype"
What is a pickle import?
17.6 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
thiophene13mer_init.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
3.42 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
thiophene14mer_init.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
3.64 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago
thiophene15mer_init.npy
Detected Pickle imports (3)
- "numpy.ndarray",
- "numpy._core.multiarray._reconstruct",
- "numpy.dtype"
What is a pickle import?
3.87 kB
xet

Add paper-era root .npy datasets (energies, basis tables, small-molecule labels) 1 day ago

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (7)

Detected Pickle imports (7)

Detected Pickle imports (7)

Detected Pickle imports (7)

Detected Pickle imports (5)

Detected Pickle imports (5)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (4)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)

Detected Pickle imports (3)