Dataset

Si_PRX_2018


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Name Si_PRX_2018
Extended ID Si_PRX_2018_BartokKermodeBernsteinCsanyi__DS_dfnargd6yu0c_0
Description This dataset was intended to allow accurate energy estimates for a material (silicon) by interpolating a dataset that covers the entire range of physically relevant configurations. The dataset was built over an extended period, using multiple computational facilities. The kinds of configuration that included are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties. The number of configurations in the final database is a result of somewhat ad hoc choices, driven partly by the varying computational cost of the electronic-structure calculation and partly by observed success in predicting properties, signaling a sufficient amount of data. Each configuration yields a total energy, six components of the stress tensor, and three force components for each atom.
Authors Albert P. Bartók
James Kermode
Noam Bernstein
Gábor Csányi
Elements Si (100.0%)
Number of Data Objects 3,571
Number of Configurations 3,571
Number of Atoms 240,830
Links https://doi.org/10.1063/1.4990503
https://github.com/DescriptorZoo/sensitivity-dimensionality-results
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_dfnargd6yu0c_0
Files colabfitspec.json

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