jQMC-data

Data repository for calculations performed with jQMC, a GPU-accelerated ab initio quantum Monte Carlo (QMC) package. It collects the supplementary calculation data (inputs, outputs, and analysis scripts) that accompany jQMC-related papers, so that the published results can be reproduced.

Organization

The repository is organized by the jQMC version used for the calculations, one directory per dataset release:

• v0.2.2/ - supplementary calculation data for the jQMC benchmark/demonstration paper (calculations performed with jQMC v0.2.2).

Each version directory contains:

• README.md - a summary of the dataset: what is included, how it is organized, and how to reproduce the results.
• CITATION.cff - citation metadata, including the DOI of the archived dataset.

Data availability

GitHub hosts only the summary README.md and the citation metadata for each dataset. The full data (inputs, outputs, and analysis scripts) are archived as a single tarball on the NIMS Materials Data Repository (MDR); see each version's README.md and CITATION.cff for the download instructions and the DOI.

Citation

If you use a dataset from this repository, please cite it using the metadata in the corresponding CITATION.cff.

License

The contents of this repository are released under CC0 1.0 (see LICENSE.txt).