--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" license: cc-by-4.0 tags: - molecular dynamics - mlip - interatomic potential pretty_name: QM9x --- ###
Cite this dataset Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. _QM9x_. ColabFit, 2023. https://doi.org/10.60732/1edbb6e0
#### 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_d5ug96vla5xy_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name QM9x ### Description Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x. ### Dataset authors Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther ### Publication https://doi.org/10.1038/s41597-022-01870-w ### Original data link https://doi.org/10.6084/m9.figshare.20449701.v2 ### License CC-BY-4.0 ### Number of unique molecular configurations 133871 ### Number of atoms 2407494 ### Elements included C, F, H, N, O ### Properties included energy, atomization 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).
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)