Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated • 1
Dataset Preview
The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
The dataset generation failed
Error code: DatasetGenerationError
Exception: TypeError
Message: int() argument must be a string, a bytes-like object or a real number, not 'NoneType'
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1539, in _prepare_split_single
for key, record in generator:
^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 621, in wrapped
for item in generator(*args, **kwargs):
~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 131, in _generate_examples
for example_idx, example in enumerate(self._get_pipeline_from_tar(tar_path, tar_iterator)):
~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 32, in _get_pipeline_from_tar
for filename, f in tar_iterator:
^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/track.py", line 49, in __iter__
for x in self.generator(*self.args):
~~~~~~~~~~~~~~^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/file_utils.py", line 1419, in _iter_from_urlpath
with xopen(urlpath, "rb", download_config=download_config, block_size=0) as f:
~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/file_utils.py", line 976, in xopen
file_obj = fs.open(paths[0], mode)
File "<string>", line 3, in open
File "/usr/local/lib/python3.14/unittest/mock.py", line 1176, in __call__
return self._mock_call(*args, **kwargs)
~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/unittest/mock.py", line 1180, in _mock_call
return self._execute_mock_call(*args, **kwargs)
~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/unittest/mock.py", line 1247, in _execute_mock_call
result = effect(*args, **kwargs)
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 794, in wrapped
tracker.files[urlpath] = {"read": 0, "size": int(f.size)}
~~~^^^^^^^^
TypeError: int() argument must be a string, a bytes-like object or a real number, not 'NoneType'
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/parquet_and_info.py", line 1379, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 956, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1401, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1579, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
aselmdb-lock unknown | __key__ string | __url__ string |
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... | ./train/data0010 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0029 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0056 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0072 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0022 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0021 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0064 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0003 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0051 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0006 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0002 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0037 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0009 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
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... | ./train/data0001 | hf://datasets/liuganghuggingface/moldata-opoly26@acc3fa8b6787f70806d19830fc9db33d41e73a6d/files/op26_train_val_260302.tar.gz |
End of preview.
Open Polymers 2026 (OPoly26)
OPoly26 polymer-cluster configurations for learning atomistic energies and forces. This repository contains the original train/validation archive from release 260302, including geometries, charge, and spin information in native atomistic databases.
Part of the Molecular Datasets collection.
Get started
Original files are available in their native formats.
Where the data comes from
- Original data: https://huggingface.co/facebook/OMol25
- Original study: The Open Polymers 2026 (OPoly26) Dataset and Evaluations
Files and modalities
| Modality | Where | Content |
|---|---|---|
| source files | files/op26_train_val_260302.tar.gz (70,402 MB) |
Original source file in its native format. |
| source files | files/DATASET.original.md (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-opoly26", "files/op26_train_val_260302.tar.gz", repo_type="dataset")
Data quality
- computed: Labels are computed (for example DFT or molecular dynamics).
Dataset notes
- This is the train/validation archive from release 260302. Dataset sizes quoted for other OPoly26 releases may differ.
- The archive contains native atomistic databases.
- OPoly26 quantum calculations and PolyBench26/OMersBench molecular-dynamics tables are separate datasets.
License
CC-BY-4.0 (OPoly26 portion; see official model card)
Citation
Cite the original study and data source:
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