| _version_ | 1866902103426859008 |
|---|---|
| author | Firat Yalcin |
| author_facet | Firat Yalcin |
| contents | <p>Code:</p> <p>This is the first public release of polflow.</p> <p>This version corresponds to the code used to generate the results in our upcoming paper, which is being prepared for submission.</p> <p>The code is provided here for reproducibility and for community use. Please see the README.md for installation and usage instructions.</p> <p>Datasets:</p> <p>Key Differences Between Datasets<br>The results dataset is a pandas dataframe (dataset_results.pkl) with 1924 entries. This dataset contains only the successful polaron migration calculations that met our criteria, including some that were stopped early but still yielded a valid final state.</p> <p>The benchmarking dataset is a separate pandas dataframe (dataset_benchmark.pkl) with 2054 entries. This dataset is larger because it includes all calculation attempts, including both successful and failed ones. However, it contains fewer successful entries (1830) than the results dataset. This is because any calculation stopped early due to a polaron migration event, even if valid for the results, was considered unsuitable for benchmarking purposes since not all intermediate steps were completed.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_16928046 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | fyalcin/polflow: v1.0.0: Initial Public Release + Datasets Firat Yalcin <p>Code:</p> <p>This is the first public release of polflow.</p> <p>This version corresponds to the code used to generate the results in our upcoming paper, which is being prepared for submission.</p> <p>The code is provided here for reproducibility and for community use. Please see the README.md for installation and usage instructions.</p> <p>Datasets:</p> <p>Key Differences Between Datasets<br>The results dataset is a pandas dataframe (dataset_results.pkl) with 1924 entries. This dataset contains only the successful polaron migration calculations that met our criteria, including some that were stopped early but still yielded a valid final state.</p> <p>The benchmarking dataset is a separate pandas dataframe (dataset_benchmark.pkl) with 2054 entries. This dataset is larger because it includes all calculation attempts, including both successful and failed ones. However, it contains fewer successful entries (1830) than the results dataset. This is because any calculation stopped early due to a polaron migration event, even if valid for the results, was considered unsuitable for benchmarking purposes since not all intermediate steps were completed.</p> |
| title | fyalcin/polflow: v1.0.0: Initial Public Release + Datasets |
| url | https://doi.org/10.5281/zenodo.16928046 |