Name: QM-22 N-methyl acetamide
License: Apache-2.0

Dataset

QM-22_N-methyl_acetamide

Download Original Data Files 1.9 MB

Download Dataset Parquet Files 4.0 MB

Download Dataset XYZ Files 3.0 MB

Find on Hugging Face 🤗

View the QM-22 family of datasets

Species content of dataset

Name :

QM-22_N-methyl_acetamide

Authors :

Apurba Nandi, Chen Qu, Joel M. Bowman

Description :

The N-methyl acetamide set of the QM-22 datasets. 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.

DOI :

https://doi.org/10.60732/89997b6f https://commons.datacite.org/doi.org/10.60732/89997b6f

Cite As :

Nandi, A., Qu, C., and Bowman, J. M. "QM-22 N-methyl acetamide." ColabFit, 2025. https://doi.org/10.60732/89997b6f.

ColabFit ID :

DS_24d0nebgteu4_0

Extended ID :

QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0

Date Added :

2025-07-01

License :

Apache-2.0

Downloads :

Num. Configurations :

6,607

Num. Atoms :

79,284

Calculated Property Types :

atomic_forces energy

Elements :

C (25.0%) H (58.33%) N (8.33%) O (8.33%)

Methods :

DFT-B3LYP

Software :

MOLPRO

Publication Link :

https://doi.org/10.1063/1.5119348

Data Source Link :

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

Related Datasets

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.