Dataset Viewer
The dataset viewer is not available for this split.
Cannot extract the features (columns) for the split 'train' of the config 'default' of the dataset.
Error code: FeaturesError
Exception: ArrowInvalid
Message: JSON parse error: Invalid value. in row 0
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 342, in _generate_tables
df = pandas_read_json(f)
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 38, in pandas_read_json
return pd.read_json(path_or_buf, **kwargs)
~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/pandas/io/json/_json.py", line 815, in read_json
return json_reader.read()
~~~~~~~~~~~~~~~~^^
File "/usr/local/lib/python3.14/site-packages/pandas/io/json/_json.py", line 1014, in read
obj = self._get_object_parser(self.data)
File "/usr/local/lib/python3.14/site-packages/pandas/io/json/_json.py", line 1040, in _get_object_parser
obj = FrameParser(json, **kwargs).parse()
File "/usr/local/lib/python3.14/site-packages/pandas/io/json/_json.py", line 1176, in parse
self._parse()
~~~~~~~~~~~^^
File "/usr/local/lib/python3.14/site-packages/pandas/io/json/_json.py", line 1392, in _parse
ujson_loads(json, precise_float=self.precise_float), dtype=None
~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Unexpected character found when decoding 'NaN'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/split/first_rows.py", line 244, in compute_first_rows_from_streaming_response
iterable_dataset = iterable_dataset._resolve_features()
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 4645, in _resolve_features
features = _infer_features_from_batch(self.with_format(None)._head())
~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2866, in _head
return next(iter(self.iter(batch_size=n)))
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 3073, in iter
for key, pa_table in ex_iterable.iter_arrow():
~~~~~~~~~~~~~~~~~~~~~~^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2581, in _iter_arrow
yield from self.ex_iterable._iter_arrow()
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 558, in _iter_arrow
for key, pa_table in iterator:
^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 440, in _iter_arrow
for key, pa_table in self.generate_tables_fn(**gen_kwags):
~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 345, in _generate_tables
raise e
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 291, in _generate_tables
pa_table = paj.read_json(
io.BytesIO(batch), read_options=paj.ReadOptions(block_size=block_size)
)
File "pyarrow/_json.pyx", line 364, in pyarrow._json.read_json
File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
raise convert_status(status)
pyarrow.lib.ArrowInvalid: JSON parse error: Invalid value. in row 0Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
MARCEL catalyst binding-energy benchmark
Computed binding-energy labels for organometallic catalysts, with ligand and substrate conformer files. Compound identifiers connect each label to the available geometries; geometry coverage is incomplete for the source label set.
Part of the Molecular Datasets collection.
Get started
Original files are available in their native formats.
Where the data comes from
- Original data: https://github.com/SXKDZ/MARCEL/tree/main/datasets/BDE
- Original study: MARCEL catalyst binding-energy benchmark primary reference
Files and modalities
| Modality | Where | Content |
|---|---|---|
| source files | files/BDE.zip (44 MB) |
Original source file in its native format. |
| source files | files/source_README.md (0 MB) |
Original source file in its native format. |
| source files | files/LICENSE (0 MB) |
Original source file in its native format. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-marcel_bde", "files/BDE.zip", repo_type="dataset")
Data quality
- computed: Labels are computed (for example DFT or molecular dynamics).
Dataset notes
- BDE is the benchmark name; its labels describe catalyst binding energies.
- Metal identity, ligand pairs, and bound/unbound geometries describe each catalyst example.
- The original ligands.sdf has no conformer for 1139 label identifiers; source labels remain intact.
- The original substrates.sdf has no conformer for 1139 label identifiers; source labels remain intact.
License
Apache2.0 generated conformers; original binding energies CC BY4.0
Citation
Cite the original study and data source:
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