CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
Paper • 2402.13221 • Published
Dataset Viewer
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 58, in _split_generators
with _safe_open_h5py(f, "r") as h5:
~~~~~~~~~~~~~~~^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/hdf5/hdf5.py", line 392, in _safe_open_h5py
f = h5py.File(file, mode)
File "/usr/local/lib/python3.14/site-packages/h5py/_hl/files.py", line 555, in __init__
fid = make_fid(name, mode, userblock_size, fapl, fcpl, swmr=swmr)
File "/usr/local/lib/python3.14/site-packages/h5py/_hl/files.py", line 232, in make_fid
fid = h5f.open(name, flags, fapl=fapl)
File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
File "h5py/h5f.pyx", line 106, in h5py.h5f.open
OSError: Unable to synchronously open file (file signature not found)
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 68, 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.Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
CHILI-3K — unofficial Hugging Face mirror
Raw archive of CHILI-3K from the CHILI dataset, mirrored to HF for convenient
cloud access. This repo contains the original .h5 files packaged as CHILI-3K.zip
(one HDF5 file per crystal-type / composition; each holds all 5 nanoparticle sizes).
Attribution (please cite the original authors)
Friis-Jensen, U., Selvan, R., et al. CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning. KDD '24.
- Paper: https://arxiv.org/abs/2402.13221
- Code: https://github.com/UlrikFriisJensen/CHILI (Apache-2.0)
- Data DOI: https://doi.org/10.17894/ucph.e37b6615-8635-49cf-819d-eae60e781a96
Licensing
- Data (the
.h5archive in this repo): CC BY 4.0 — the license of the original CHILI dataset/paper. You may share and adapt it with attribution to the authors above. This is the repo's primarylicense:tag. - Original CHILI code (dataset class, generation scripts): Apache-2.0, see https://github.com/UlrikFriisJensen/CHILI.
- Any loader/wrapper code added to this mirror: MIT (covers only the helper code, not the data).
This mirror is unofficial; all credit to the original authors. Attribution is preserved as required by CC BY 4.0.
Contents
CHILI-3K.zip— original raw HDF5 archive from the DTU/ERDA repository.
Graph-level schema (y dict, per the paper's Table 2)
Node x = [atomic_number, atomic_radius, atomic_weight, electron_affinity];
edge_attr = [distance (Å)]; pos_abs / pos_frac atomic coordinates.
y holds crystal_type, space_group_*, crystal_system(_number), cell_params[6],
the full unit-cell subgraph, and simulated scattering signals
(nd, xrd, nPDF, xPDF, sans, saxs) — usable as targets or conditioning inputs.
Load the original way with the authors' CHILI PyG dataset class, or unzip and
read the .h5 files directly with h5py.
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