Datasets:

vanib
/

dipeptide-md-grid8-long

Error code:   FeaturesError
Exception:    ArrowInvalid
Message:      Schema at index 2 was different: 
molecule: string
molecule_tag: string
num_trajectories: int64
num_grid_points: int64
occupied_grid_points: int64
grid_coverage_fraction: double
total_selected_frames: int64
max_points_per_gridpoint: int64
max_assignment_distance_rad: double
stride: int64
chunk_size: int64
max_sampled_frames_per_trajectory: null
write_init_pdbs: bool
vs
grid_points_per_dimension: int64
num_dimensions: int64
num_grid_points_total: int64
rc_names: list<item: string>
periodic_range_rad: list<item: double>
grid_spacing_rad: double
grid_spacing_deg: double
max_assignment_distance_rad: double
max_assignment_distance_deg: double
max_points_per_gridpoint: int64
trajectory_sources: list<item: struct<molecule: string, run_dir: string, xtc_path: string>>
Traceback:    Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/split/first_rows.py", line 243, in compute_first_rows_from_streaming_response
                  iterable_dataset = iterable_dataset._resolve_features()
                                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 3608, in _resolve_features
                  features = _infer_features_from_batch(self.with_format(None)._head())
                                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 2368, in _head
                  return next(iter(self.iter(batch_size=n)))
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 2573, in iter
                  for key, example in iterator:
                                      ^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 2060, in __iter__
                  for key, pa_table in self._iter_arrow():
                                       ^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 2082, in _iter_arrow
                  yield from self.ex_iterable._iter_arrow()
                File "/usr/local/lib/python3.12/site-packages/datasets/iterable_dataset.py", line 572, in _iter_arrow
                  yield new_key, pa.Table.from_batches(chunks_buffer)
                                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "pyarrow/table.pxi", line 5039, in pyarrow.lib.Table.from_batches
                File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
                File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
              pyarrow.lib.ArrowInvalid: Schema at index 2 was different: 
              molecule: string
              molecule_tag: string
              num_trajectories: int64
              num_grid_points: int64
              occupied_grid_points: int64
              grid_coverage_fraction: double
              total_selected_frames: int64
              max_points_per_gridpoint: int64
              max_assignment_distance_rad: double
              stride: int64
              chunk_size: int64
              max_sampled_frames_per_trajectory: null
              write_init_pdbs: bool
              vs
              grid_points_per_dimension: int64
              num_dimensions: int64
              num_grid_points_total: int64
              rc_names: list<item: string>
              periodic_range_rad: list<item: double>
              grid_spacing_rad: double
              grid_spacing_deg: double
              max_assignment_distance_rad: double
              max_assignment_distance_deg: double
              max_points_per_gridpoint: int64
              trajectory_sources: list<item: struct<molecule: string, run_dir: string, xtc_path: string>>

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dipeptide-md-grid8-long

Long and grid-initialized MD trajectories for 4 capped dipeptides:

ala_ala
ala_gly
gly_gly
gly_ala

Layout

long_trajectories/<molecule>/segment_70ns/
long_trajectories/<molecule>/segment_130ns/
grid_sampling/grid8_4d/common/
grid_sampling/grid8_4d/<molecule>/{matches,metadata,init_structures}/
grid_sampling/grid8_4d/runs/grid8_10ps_f1_20260303_065255/

Notes

Long trajectories are produced at coordinate output frequency = 1 simulation step.
segment_130ns are continuation trajectories from the corresponding 70ns runs.
Grid data uses an 8x8x8x8 grid in 4 dihedral dimensions with periodic-distance matching.
metadata/source_paths.txt records original source locations.

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Total file size:

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