| --- |
| 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 |
| --- |
| ### <details><summary>Cite this dataset </summary>Christensen, A. S., and Lilienfeld, O. A. _rMD17_. ColabFit, 2023. https://doi.org/10.60732/682fe04a</details> |
| #### 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 |
| #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
| https://materials.colabfit.org |
| <br><hr> |
| # 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 |
| <br> |
| <hr> |
|
|
| # 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). |
| <br> |
| #### 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) |
|
|
