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--- |
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configs: |
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- config_name: default |
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data_files: "co/*.parquet" |
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- config_name: info |
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data_files: "ds.parquet" |
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license: cc-by-4.0 |
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tags: |
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- molecular dynamics |
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- mlip |
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- interatomic potential |
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pretty_name: 3BPA test dih beta150 |
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--- |
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### <details><summary>Cite this dataset </summary>Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. _3BPA test dih beta150_. ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c</details> |
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#### This dataset has been curated and formatted for the ColabFit Exchange |
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#### This dataset is also available on the ColabFit Exchange: |
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https://materials.colabfit.org/id/DS_199ama4h9t7m_0 |
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#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
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https://materials.colabfit.org |
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<br><hr> |
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# Dataset Name |
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3BPA test dih beta150 |
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### Description |
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Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. |
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### Dataset authors |
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Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi |
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### Publication |
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https://doi.org/10.1021/acs.jctc.1c00647 |
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### Original data link |
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https://doi.org/10.1021/acs.jctc.1c00647 |
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### License |
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CC-BY-4.0 |
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### Number of unique molecular configurations |
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2350 |
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### Number of atoms |
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63450 |
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### Elements included |
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C, H, N, O |
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### Properties included |
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energy, atomic forces, cauchy stress |
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<br> |
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<hr> |
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# Usage |
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- `ds.parquet` : Aggregated dataset information. |
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- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
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- `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. |
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- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
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<br> |
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#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
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- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
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- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
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- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
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- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
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- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
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