Datasets:

openforcefield
/

descent-format-ani2x

license: cc-by-4.0
language:
  - en
size_categories:
  - 1M<n<10M
pretty_name: Meta-OMol25 Descent Formatted ANI2X v1.0
tags:
  - openff
  - molecular-mechanics
  - force-field
  - vdw
  - valence
  - chemistry
dataset_info:
  - config_name: descent_data
    features:
      - name: smiles
        dtype: string
      - name: coords
        list: float32
      - name: energy
        list: float32
      - name: forces
        list: float32
    splits:
      - name: train
        num_bytes: 4494736359
        num_examples: 9323426
    download_size: 5223426623
    dataset_size: 4494736359
  - config_name: metadata
    features:
      - name: OMol25_data_id
        dtype: string
      - name: OMol25_id
        dtype: int64
      - name: OMol25_split
        dtype: string
      - name: OpenFF_id
        dtype: int64
      - name: formula
        dtype: string
      - name: charge
        dtype: int64
      - name: OpenFF_Elements
        dtype: bool
      - name: OpenFF_abs(q)<=1
        dtype: bool
      - name: OpenFF_spin=1
        dtype: bool
      - name: smiles
        dtype: string
      - name: source
        dtype: string
      - name: lowdin_charges
        list: float64
    splits:
      - name: train
        num_bytes: 3018911478
        num_examples: 9323426
    download_size: 1632616300
    dataset_size: 3018911478
configs:
  - config_name: descent_data
    data_files:
      - split: train
        path: descent_data/train-*
  - config_name: metadata
    data_files:
      - split: train
        path: metadata/train-*

Dataset Card for Meta-OMol25 Descent Formatted ANI2X v1.0

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

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: 9641964
Metadata rows: 9323426
Smee rows: 9323426
Failed rows: 318538
Failed unique indices: 318538
Accounted total (metadata + failed - overlap): 9641964
All Meta-OMol25 structures accounted for: True
Uncovered Meta-OMol25 rows: 0

Metadata Split and Chemistry Summary

Sample size used for summary: 9323426
Sample split counts: { "val": 2861, "train": 9320565 }
Sample charge range: [0, 0]
Sample molecular weight (g/mol, min / max / mean): 16.043000 / 408.458000 / 122.197604
Molecular weight sample count: 9323426

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')
smiles: Value('string')
source: Value('string')
lowdin_charges: List(Value('float64'))

Smee Schema

smiles: Value('string')
coords: List(Value('float32'))
energy: List(Value('float32'))
forces: List(Value('float32'))

Sample energy stats (kcal/mol):

Min: -2065007.125000
Max: -25377.093750
Mean: -367128.856687

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: True
descent create_dataset on sample succeeded: True
Validation sample size: 256
Validation error (if any):

Top failure modes:

InconsistentStereochemistryError('Programming error: OpenEye atom stereochemistry assumptions failed. The atom in the oemol has stereochemistry None and the atom in the offmol has stereochemistry R.'): 47184
InconsistentStereochemistryError('Programming error: OpenEye atom stereochemistry assumptions failed. The atom in the oemol has stereochemistry None and the atom in the offmol has stereochemistry S.'): 43965
ValueError('Inconsistent charge with target!'): 5567
RadicalsNotSupportedError('The OpenFF Toolkit does not currently support parsing molecules with S- and P-block radicals. Found 2 radical electrons on molecule [H][O+].[O-].[O]Cl.'): 278
RadicalsNotSupportedError('The OpenFF Toolkit does not currently support parsing molecules with S- and P-block radicals. Found 1 radical electrons on molecule [H].[H].[H]C([H])([H])C([N-])=[O+].'): 256
RadicalsNotSupportedError('The OpenFF Toolkit does not currently support parsing molecules with S- and P-block radicals. Found 2 radical electrons on molecule [H][C][C@@]12N3C@@(C1([H])[H])[C@@]3([H])C([H])([H])C2([H])[H].'): 231
RadicalsNotSupportedError('The OpenFF Toolkit does not currently support parsing molecules with S- and P-block radicals. Found 2 radical electrons on molecule [H+].[H+].[H+].[H]N([H])C([H])([H])[C][C][C-3].'): 228
InconsistentStereochemistryError('Programming error: OpenEye bond stereochemistry assumptions failed. The bond in the oemol has stereochemistry None and the bond in the offmol has stereochemistry Z.'): 219
InconsistentStereochemistryError('Programming error: OpenEye bond stereochemistry assumptions failed. The bond in the oemol has stereochemistry None and the bond in the offmol has stereochemistry E.'): 209
RadicalsNotSupportedError('The OpenFF Toolkit does not currently support parsing molecules with S- and P-block radicals. Found 1 radical electrons on molecule [H].[H].[H]C([H])=C([H])C([N-])=[O+].'): 173

Dataset Card Authors

Jennifer A Clark (Open Force Field Initiative); jaclark5

Dataset Card Contact

Primary contact: info@openforcefield.org