Datasets:

colabfit
/

rMD17

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: cc0-1.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: rMD17

Cite this dataset
Christensen, A. S., and Lilienfeld, O. A. rMD17. ColabFit, 2023. https://doi.org/10.60732/682fe04a

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_8rafgy0ly6bt_0

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Dataset Name

rMD17

Description

A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements.

Dataset authors

Anders S. Christensen, O. Anatole von Lilienfeld

Publication

https://doi.org/10.1088/2632-2153/abba6f

Original data link

https://doi.org/10.6084/m9.figshare.12672038.v3

License

CC0-1.0

Number of unique molecular configurations

999906

Number of atoms

15598381

Elements included

C, H, N, O

Properties included

energy, atomic forces

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 Christensen, A. S., and Lilienfeld, O. A. rMD17. ColabFit, 2023. https://doi.org/10.60732/682fe04a