Datasets:

colabfit
/

WS22_toluene

Error code:   StreamingRowsError
Exception:    OSError
Message:      Unexpected end of stream: Page was smaller (15315) than expected (15638)
Traceback:    Traceback (most recent call last):
                File "/src/services/worker/src/worker/utils.py", line 99, in get_rows_or_raise
                  return get_rows(
                         ^^^^^^^^^
                File "/src/libs/libcommon/src/libcommon/utils.py", line 272, in decorator
                  return func(*args, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^
                File "/src/services/worker/src/worker/utils.py", line 77, in get_rows
                  rows_plus_one = list(itertools.islice(ds, rows_max_number + 1))
                                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 2431, in __iter__
                  for key, example in ex_iterable:
                                      ^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 1952, in __iter__
                  for key, pa_table in self._iter_arrow():
                                       ^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 1975, in _iter_arrow
                  for key, pa_table in self.ex_iterable._iter_arrow():
                                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 503, in _iter_arrow
                  for key, pa_table in iterator:
                                       ^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 350, in _iter_arrow
                  for key, pa_table in self.generate_tables_fn(**gen_kwags):
                                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/parquet/parquet.py", line 93, in _generate_tables
                  for batch_idx, record_batch in enumerate(
                                                 ^^^^^^^^^^
                File "pyarrow/_dataset.pyx", line 3904, in _iterator
                File "pyarrow/_dataset.pyx", line 3494, in pyarrow._dataset.TaggedRecordBatchIterator.__next__
                File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
                File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
              OSError: Unexpected end of stream: Page was smaller (15315) than expected (15638)

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Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 toluene. ColabFit, 2023. https://doi.org/10.60732/c6e1f25a

This dataset has been curated and formatted for the ColabFit Exchange

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https://materials.colabfit.org/id/DS_ztubsom32o4f_0

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Dataset Name

WS22 toluene

Description

Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.

Dataset authors

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti

Publication

https://doi.org/10.1038/s41597-023-01998-3

Original data link

https://doi.org/10.5281/zenodo.7032333

License

CC-BY-4.0

Number of unique molecular configurations

99995

Number of atoms

1499925

Elements included

C, H

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

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