--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" license: mit tags: - molecular dynamics - mlip - interatomic potential pretty_name: AlNiCu AIP 2020 --- ###
Cite this dataset Onat, B., Ortner, C., and Kermode, J. R. _AlNiCu AIP 2020_. ColabFit, 2023. https://doi.org/10.60732/2744ff4e
#### 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_vmnudsz7kx0a_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name AlNiCu AIP 2020 ### Description This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include Al, Ni and Cu from NOMAD Archive. Duplicates have been removed from NOMAD Encyclopedia data. For the multi-species data, only the last configuration steps for each NOMAD Archive record were used because the last configuration typically cooresponds with a fully relaxed configuration. In this dataset, the NOMAD unique reference access IDs are retained along with a subset of their meta information that includes whether the supplied configuration is from a converged calculation as well as the Density Functional Theory (DFT) code, version, and type of DFT functionals with the total potential energies. This dataset consists of 39.1% Al, 30.7% Ni, and 30.2% Cu and has 27,987 atomic environments in 3337 structures. ### Dataset authors Berk Onat, Christoph Ortner, James R. Kermode ### Publication https://doi.org/10.1063/5.0016005 ### Original data link https://github.com/DescriptorZoo/sensitivity-dimensionality-results ### License MIT ### Number of unique molecular configurations 1016 ### Number of atoms 4646 ### Elements included Al, Cu, Ni ### Properties included energy
# 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)