Datasets:

colabfit
/

QM7b_AlphaML

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: QM7b AlphaML

Cite this dataset
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_3a5xucj4yqa8_0

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https://materials.colabfit.org

Dataset Name

QM7b AlphaML

Description

Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.

Dataset authors

Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Grisafi, Michele Ceriotti, Robert A. DiStasio Jr

Publication

https://doi.org/10.1038/s41597-019-0157-8

Original data link

https://doi.org/10.24435/materialscloud:2019.0002/v3

License

CC-BY-4.0

Number of unique molecular configurations

7255

Number of atoms

112218

Elements included

C, Cl, H, N, O, S

Properties included

energy

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7