metadata
configs:
- config_name: default
data_files: main/*.parquet
license: cc0-1.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: C7H10O2
Dataset
C7H10O2
Description
6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/sdata.2014.22
Original data link
https://doi.org/10.6084/m9.figshare.c.978904.v5
License
CC0-1.0
Number of unique molecular configurations
6095
Number of atoms
115805
Elements included
C, H, O
Properties included
energy, atomic forces, cauchy stress