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End of preview. Expand in Data Studio
Dataset Card for Meta-OMol25 Descent Formatted SPICE v1.1
Dataset Details
Dataset Description
Meta-OMol25 provides molecular structures, coordinates, energies, and forces, and we derived mapped SMILES for broad OpenFF parameter fitting workflows. This release is designed for general fitting and evaluation of van der Waals and valence terms.
- Curated by: Jennifer A Clark; jaclark5
- Funded by: Open Force Field Initiative
- Shared by: Open Force Field Initiative, Open Molecular Software Foundation
- License: CC-BY-4.0
- Dataset version: v1.0
Dataset Sources
- Repository: https://huggingface.co/facebook/OMol25
- Hugging Face dataset repository: {{HF_REPO_URL}}
Uses
Direct Use
- Fit or benchmark van der Waals parameters.
- Fit or benchmark valence terms (bonds, angles, torsions).
- Provide aligned molecular metadata and per-structure coordinates / energies / forces for OpenFF workflows.
Dataset Structure
Overall Statistics
- Meta-OMol25 rows: 1985965
- Metadata rows: 1968068
- Smee rows: 1968068
- Failed rows: 17897
- Failed unique indices: 17897
- Accounted total (metadata + failed - overlap): 1985965
- All Meta-OMol25 structures accounted for: True
- Uncovered Meta-OMol25 rows: 0
Metadata Split and Chemistry Summary
- Sample size used for summary: 1968068
- Sample split counts: { "val": 9588, "train": 1958480 }
- Sample charge range: [-5, 3]
- Sample molecular weight (g/mol, min / max / mean): 4.032000 / 1451.552762 / 286.264317
- Molecular weight sample count: 1968068
Metadata Schema
- OMol25_data_id: Value('string')
- OMol25_id: Value('int64')
- OMol25_split: Value('string')
- OpenFF_id: Value('int64')
- formula: Value('string')
- charge: Value('int64')
- OpenFF_Elements: Value('bool')
- OpenFF_abs(q)<=1: Value('bool')
- OpenFF_spin=1: Value('bool')
- lowdin_charges: List(Value('float64'))
- smiles: Value('string')
- smiles_n_fragments: Value('int64')
- smiles_n_orphaned_h: Value('int64')
- smiles_sanitizes: Value('bool')
- smiles_sanitize_error: Value('string')
- smiles_radical: Value('bool')
- smiles_formal_charge: Value('int64')
- smiles_charge_matches: Value('bool')
Smee Schema
- smiles: Value('string')
- coords: List(Value('float32'))
- energy: List(Value('float32'))
- forces: List(Value('float32'))
Sample energy stats (kcal/mol):
- Min: -17642260.000000
- Max: -1401.253174
- Mean: -857907.834637
Cross-Table Consistency
- Metadata and smee row count match: True
- Sample metadata/smee SMILES mismatches: 0
Dataset Creation
Curation Rationale
- This dataset is intended for broad force-field parameterization workloads and diagnostics.
- This release emphasizes direct support for van der Waals and valence fitting tasks.
Data Collection and Processing
- Upstream rows are converted into metadata and smee datasets.
- Rows that fail conversion are logged in failed_rows JSONL and used for reconciliation.
- Coverage checks validate whether all Meta-OMol25 rows are represented by either successful records or failed-row entries.
Quality and Validation
- smee importable: True
- descent importable: False
- descent create_dataset on sample succeeded: False
- Validation sample size: 0
- Validation error (if any): descent import failed: AttributeError("module 'smee' has no attribute 'TensorForceField'")
SMILES Column Statistics (smiles_*)
Rows analyzed: 1968068
Number of fragments (smiles_n_fragments):
- 1: 1446571
- 2: 506246
- 3: 222
- 5: 4
- 7: 6
- 8: 2
- 11: 1
- 21: 15011
- 22: 4
- 23: 1
Orphaned hydrogens per molecule (smiles_n_orphaned_h; total 324):
- 0: 1967888
- 1: 52
- 2: 120
- 3: 4
- 4: 3
- 8: 1
RDKit sanitization (smiles_sanitizes):
- True: 1968068
Sanitization errors (smiles_sanitize_error; top 10): N/A
Radicals among sanitized molecules (smiles_radical):
- False: 1968068
SMILES formal charge (smiles_formal_charge):
- -5: 100
- -4: 425
- -3: 703
- -2: 3675
- -1: 55791
- 0: 1823872
- 1: 80576
- 2: 2923
- 3: 3
SMILES formal charge matches record charge (smiles_charge_matches):
- True: 1967753
- False: 315
Conversion Failures
Failure classes (instance details such as atom indices and SMILES are collapsed):
- 15,870: RadicalsNotSupportedError(… Found 1 radical electrons on molecule .)
- 673: RadicalsNotSupportedError(… Found 3 radical electrons on molecule .)
- 399: RadicalsNotSupportedError(… Found 6 radical electrons on molecule .)
- 323: ValueError('Inconsistent charge with target!')
- 267: RadicalsNotSupportedError(… Found 2 radical electrons on molecule .)
- 225: RadicalsNotSupportedError(… Found 9 radical electrons on molecule .)
- 91: AssertionError('E/Z stereo could not be converted to local stereo')
- 17: AtomValenceException('Explicit valence for atom # Si, 5, is greater than permitted')
- 16: RadicalsNotSupportedError(… Found 4 radical electrons on molecule .)
- 15: RadicalsNotSupportedError(… Found 7 radical electrons on molecule .)
- 1: AtomValenceException('Explicit valence for atom # B, 4, is greater than permitted')
Dataset Card Authors
- Jennifer A Clark (Open Force Field Initiative); jaclark5
Dataset Card Contact
- Primary contact: info@openforcefield.org
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