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README.md
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README.md

OpenFF BCC Refit Study COH v2.0

Description

A detailed descripton of the what the dataset is composed of, its intended purpose, and any additional notes on how the inputs were assembled.

General Information

  • Date:
  • Class: OpenFF Optimization Dataset
  • Purpose:
  • Collection: OptimizationDataset
  • Name:
  • Number of unique molecules <...>
  • Number of filtered molecules <...>
  • Number of conformers <...>
  • Number of conformers min mean max <...> <...> <...>
  • Dataset Submitter:
  • Dataset Generator:
  • Set of charges: <[...,....]>
  • Mean molecular weight: <...>
  • Max molecular weight: <...>
  • Enumerate stereoisomers:
  • Enumerate tautomers:
  • Enumerate protomers:

QCSubmit generation pipeline

  • generate-dataset.ipynb: A notebook which shows how the dataset was prepared from the input files.

QCSubmit Manifest

  • generate-dataset.ipynb
  • dataset.json.bz2: The basic dataset ready for submission.
  • dataset.pdf: A pdf file containing molecule 2D structures.
  • dataset.smi: SMILES for every molecule in the submission.

Metadata

{'collection_type': 'OptimizationDataset',
 'creation_date': datetime.date(2021, 7, 2),
 'dataset_name': 'OpenFF BCC Refit Study COH v2.0',
 'elements': {'H', 'O', 'C'},
 'long_description': 'A data set curated for the initial stage of the on-going '
                     'OpenFF study which aims to co-optimize the AM1BCC bond '
                     'charge correction (BCC) parameters against an '
                     'experimental training set of density and enthalpy of '
                     'mixing data points and a QM training set of electric '
                     'field data.\n'
                     '\n'
                     'The initial data set is limited to only molecules '
                     'composed of C, O, H. This limited scope significantly '
                     'reduces the number of BCC parameters which must be '
                     'retrained, thus allowing for easier convergence of the '
                     'initial optimizations.\n'
                     '\n'
                     'The included molecules were combinatorially generated to '
                     'cover a range of alcohol, ether, and carbonyl containing '
                     'molecules.',
 'long_description_url': HttpUrl('https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-06-22-OpenFF-BCC-Refit-Study-COH-v2.0', scheme='https', host='github.com', tld='com', host_type='domain', path='/openforcefield/qca-dataset-submission/tree/master/submissions/2021-06-22-OpenFF-BCC-Refit-Study-COH-v2.0'),
 'short_description': 'Optimizations of diverse, para-substituted aniline '
                      'derivatives.',
 'submitter': 'simonboothroyd'}

QC specifications:

SCF Properties

[<SCFProperties.Dipole: 'dipole'>,
 <SCFProperties.Quadrupole: 'quadrupole'>,
 <SCFProperties.WibergLowdinIndices: 'wiberg_lowdin_indices'>,
 <SCFProperties.MayerIndices: 'mayer_indices'>]