ML Interatomic Potentials
Collection
8 items • Updated • 2
Dataset Viewer
The dataset viewer is not available for this subset.
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 "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 286, in get_dataset_config_info
for split_generator in builder._split_generators(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/hdf5/hdf5.py", line 60, in _split_generators
with h5py.File(f, "r") as h5:
^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/h5py/_hl/files.py", line 564, in __init__
fid = make_fid(name, mode, userblock_size, fapl, fcpl, swmr=swmr)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/h5py/_hl/files.py", line 238, in make_fid
fid = h5f.open(name, flags, fapl=fapl)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "h5py/_objects.pyx", line 56, in h5py._objects.with_phil.wrapper
File "h5py/_objects.pyx", line 57, in h5py._objects.with_phil.wrapper
File "h5py/h5f.pyx", line 102, in h5py.h5f.open
OSError: Unable to synchronously open file (file signature not found)
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 65, in compute_split_names_from_streaming_response
for split in get_dataset_split_names(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 340, in get_dataset_split_names
info = get_dataset_config_info(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 291, 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.Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
SPICE2_curated_v2
Following the mlip v0.2.0 release, we provide here a new SPICE curated dataset, used to train new pre-trained models. This dataset is based on the SPICE subset of the OMOL25 dataset, comprising approximately 2 million structures computed at the ωB97M-V/def2-TZVPD level of theory. When compared to the data provided with the mlip v0.1.2 release linked here, this version introduces the following modifications:
- Updated data source: Filtering is now conducted on the SPICE subset of OMOL25, replacing the original SPICE dataset.
- Charged systems: The dataset now explicitly includes charged systems.
- Expanded chemical coverage: The number of covered elements has grown from 12 to 17, through the addition of Ca, K, Li, Mg and Na.
Dataset Structure
The provided dataset is split into a training set, validation set and test set with a 90/9/1 split. The split was done per molecular SMILES, ensuring that different conformations of the same molecule do not appear across sets. The final training set contains 1,763,962 structures covering 17 chemical elements (B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si), the validation set 172,838 structures across 17 elements, while the test set contains 17,477 structures across 13 elements (natural result of the per-SMILES split).
Filtering Process
The SPICE subset of OMOL25 was filtered by removing the following structures:
- Unphysical structures: Only keeping structures where all hydrogen atoms have exactly one bond.
- High forces: Applying a total force filter of 0.1 eV/Å and a maximum force filter of 15 eV/Å.
OMOL25 dataset source
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