WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets
Description
This database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules. It includes several chemical properties calculated with a quantum chemical method. Details about the methodology, content, and structure of the datasets are provided in the README file included in this repository.
Resources
| Name |
Format |
Description |
Link |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-6985377 |
Tags
- quantum-chemistry
- configurational-space
- machine-learning