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- ---
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- configs:
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- - config_name: default
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- data_files: "main/*.parquet"
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- license: mit
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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: AgPd NPJ 2021
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- ---
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- ### Cite this dataset
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- Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. _AgPd NPJ 2021_. ColabFit, 2023. https://doi.org/10.60732/b0e39006
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- ### View on the ColabFit Exchange
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- https://materials.colabfit.org/id/DS_y5m3hunroa7x_0
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- # Dataset Name
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- AgPd NPJ 2021
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- ### Description
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- The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which was used to compare MTP- and SOAP-GAP-generated potentials.
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- <br>Additional details stored in dataset columns prepended with "dataset_".
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- ### Dataset authors
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- Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart
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- ### Publication
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- https://doi.org/10.1038/s41524-020-00477-2
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- ### Original data link
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- https://github.com/msg-byu/agpd
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- ### License
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- MIT
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- ### Number of unique molecular configurations
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- 1691
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- ### Number of atoms
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- 14180
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- ### Elements included
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- Ag, Pd
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- ### Properties included
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- energy, atomic forces, cauchy stress