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Datasets:
materials-toolkits
/
materials-project

Size:
100K<n<1M
Tags:
chemistry
License:
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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 "/src/services/worker/src/worker/job_runners/config/split_names.py", line 159, in compute
                  compute_split_names_from_info_response(
                File "/src/services/worker/src/worker/job_runners/config/split_names.py", line 131, in compute_split_names_from_info_response
                  config_info_response = get_previous_step_or_raise(kind="config-info", dataset=dataset, config=config)
                File "/src/libs/libcommon/src/libcommon/simple_cache.py", line 567, in get_previous_step_or_raise
                  raise CachedArtifactError(
              libcommon.simple_cache.CachedArtifactError: The previous step failed.
              
              During handling of the above exception, another exception occurred:
              
              Traceback (most recent call last):
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/inspect.py", line 499, in get_dataset_config_info
                  for split_generator in builder._split_generators(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 88, in _split_generators
                  raise ValueError(
              ValueError: The TAR archives of the dataset should be in WebDataset format, but the files in the archive don't share the same prefix or the same types.
              
              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 75, in compute_split_names_from_streaming_response
                  for split in get_dataset_split_names(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/inspect.py", line 572, in get_dataset_split_names
                  info = get_dataset_config_info(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/inspect.py", line 504, 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.

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Dataset

Materials project (2019 dump)

This dataset contains 133420 materials with formation energy per atom.

Processed from mp.2019.04.01.json

Download

Download link: materials-project.tar.gz

MD5 checksum c132f3781f32cd17f3a92aa6501b9531

Content

Bundled in materials-project.tar.gz.

Index (index.json)

list of dict:

  • index (int) => index of the structure in data file.
  • id (str) => id of Materials Project.
  • formula (str) => formula.
  • natoms (int) => number of atoms.
  • energy_pa (float) => formation energy per atom.

Data (data.hdf5)

fields:

  • structures => a group containing structure information.
  • structures/cell (float32) => lattice of the material.
  • structures/natoms (int32) => number of atoms.
  • structures/energy_pa (float32) => formation energy per atom.
  • structures/atoms_ptr (int64) => position of the first atom of the structures in the atoms group.
  • atoms => a group containing information about atoms.
  • atoms/positions (float32) => the positions of the atoms.
  • atoms/atomic_number (uint8) => the atomic number of the atoms.
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