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Datasets:
andreasburger
/
HIP-UMA-OMol25

Tasks:
Graph Machine Learning
Tags:
atomistic
molecular-dynamics
hessian
uma
omol25
Dataset card Files
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The dataset viewer is not available for this subset.
Cannot get the split names for the config 'default' of the dataset.
Exception:    SplitsNotFoundError
Message:      The split names could not be parsed from the dataset config.
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 286, in get_dataset_config_info
                  for split_generator in builder._split_generators(
                                         ~~~~~~~~~~~~~~~~~~~~~~~~~^
                      StreamingDownloadManager(base_path=builder.base_path, download_config=download_config)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  )
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/hdf5/hdf5.py", line 49, in _split_generators
                  import h5py
              ModuleNotFoundError: No module named 'h5py'
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/split_names.py", line 71, in compute_split_names_from_streaming_response
                  for split in get_dataset_split_names(
                               ~~~~~~~~~~~~~~~~~~~~~~~^
                      path=dataset,
                      ^^^^^^^^^^^^^
                      config_name=config,
                      ^^^^^^^^^^^^^^^^^^^
                      token=hf_token,
                      ^^^^^^^^^^^^^^^
                  )
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 340, in get_dataset_split_names
                  info = get_dataset_config_info(
                      path,
                  ...<6 lines>...
                      **config_kwargs,
                  )
                File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 291, in get_dataset_config_info
                  raise SplitsNotFoundError("The split names could not be parsed from the dataset config.") from err
              datasets.inspect.SplitsNotFoundError: The split names could not be parsed from the dataset config.

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HIP-UMA-OMol25

Dataset of UMA-S-1.2 (uma-s-1p2) predictions and autograd Hessians of OMol-1 train geometries, using the omol task.

Contents

Each HDF5 file contains molecular configurations with:

  • atomic_numbers, coords, and natoms
  • charge, spin, spin_multiplicity, and unrestricted
  • energy, forces, and dense hessian_flat
  • atom_ptr and hessian_ptr for reconstructing variable-size arrays
  • OMol matching fields: omol_index, source, data_id, sid, reference_source, and composition
  • optional OMol reference labels: dft_energy, dft_forces, and has_dft_labels

The teacher labels are float32:

  • energy: eV
  • forces: eV/Angstrom
  • Hessian: eV/Angstrom^2

Reproducing UMA inputs

Use task_name=omol, UMA-S-1.2, FP32, and a 120 Angstrom molecular cell. The OMol25 spin field is the spin multiplicity. Charge and spin are required conditioning inputs and must be passed through the equivalent of r_data_keys=["spin", "charge"].

Provenance

  • Parent dataset: OMol-1 train, release 260123
  • Sampling: fixed-seed uniform sample, seed 20260729
  • Model: uma-s-1p2
  • Hessian mode: loop
  • Precision: float32

omol_index is the index into the parent OMol-1 train ASE-LMDB. The additional identity fields and molecular geometry are included to support cross-checking and use without the parent dataset.

Format

HDF5 is the canonical release format. It preserves random access and variable-size dense Hessians without padding. FairChem graph/training caches should be generated locally from these files because their exact representation depends on FairChem version and training configuration.
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Total file size:
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