Datasets:

colabfit
/

QM-22_Acetaldehyde_singlet

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: apache-2.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: QM-22 Acetaldehyde singlet

Cite this dataset
Han, Y., Shepler, B. C., and Bowman, J. M. QM-22 Acetaldehyde singlet. ColabFit, 2025. https://doi.org/10.60732/27f8a97a

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https://materials.colabfit.org/id/DS_82ubxqu96yz7_0

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Dataset Name

QM-22 Acetaldehyde singlet

Description

The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.

Dataset authors

Yong-Chang Han, Benjamin C. Shepler, Joel M. Bowman

Publication

https://doi.org/10.1021/jz200719x

Original data link

https://github.com/jmbowma/QM-22

License

Apache-2.0

Number of unique molecular configurations

202518

Number of atoms

1417626

Elements included

C, H, O

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 Han, Y., Shepler, B. C., and Bowman, J. M. QM-22 Acetaldehyde singlet. ColabFit, 2025. https://doi.org/10.60732/27f8a97a