--- 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: CuPd CMS2019 --- ###
Cite this dataset Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. _CuPd CMS2019_. ColabFit, 2023. https://doi.org/10.60732/1058e01c
#### 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_0ry6z1j8mi8c_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name CuPd CMS2019 ### Description This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) structures for which the MTP had to perform extrapolation were passed to DFT to be re-computed, 3) the MTP was retrained, including the structures that were re-computed with DFT, 4) steps 1-3 were repeated until the MTP no longer extrapolated on any of the original candidate structures. The original candidate structures for this dataset included 40,000 unrelaxed configurations with BCC, FCC, and HCP lattices. ### Dataset authors Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W. Hart, Alexander V. Shapeev ### Publication https://doi.org/10.1016/j.commatsci.2018.09.031 ### Original data link https://gitlab.com/kgubaev/accelerating-high-throughput-searches-for-new-alloys-with-active-learning-data ### License CC-BY-4.0 ### Number of unique molecular configurations 522 ### Number of atoms 2450 ### Elements included Cu, Pd ### Properties included energy, atomic forces, cauchy stress
# 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)