--- 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: cc-by-4.0 tags: - molecular dynamics - mlip - interatomic potential pretty_name: AlNiTi CMS 2019 --- ###
Cite this dataset Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. _AlNiTi CMS 2019_. ColabFit, 2023. https://doi.org/10.60732/7b56ca82
#### 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_dtjyh96dypuu_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name AlNiTi CMS 2019 ### 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 about 375,000 binary and ternary structures, enumerating all possible unit cells with different symmetries (BCC, FCC, and HCP) and different number of atoms. ### 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 2666 ### Number of atoms 24851 ### Elements included Al, Ni, Ti ### 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)