Dataset
WS22
Download Dataset XYZ file
| Name | WS22 |
|---|---|
| Extended ID | WS22_JrZhangDralBarbatti__DS_lvpu4w3b4hf2_0 |
| Description | The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian09 program. |
| Authors |
Max Pinheiro Jr Shuang Zhang Pavlo O. Dral Mario Barbatti |
| Elements |
C (38.02%) H (43.92%) N (8.7%) O (9.36%) |
| Number of Data Objects | 1,180,040 |
| Number of Configurations | 1,180,040 |
| Number of Atoms | 17,940,760 |
| Links |
https://doi.org/10.1038/s41597-023-01998-3 https://doi.org/10.5281/zenodo.7032333 |
| Configuration Sets by Name |
WS22-acrolein — Configurations of acrolein from WS22. WS22-alanine — Configurations of alanine from WS22. WS22-dmabn — Configurations of dmabn from WS22. WS22-nitrophenol — Configurations of nitrophenol from WS22. WS22-o-hbdi — Configurations of o-hbdi from WS22. WS22-sma — Configurations of sma from WS22. WS22-thymine — Configurations of o-hbdi from WS22. WS22-toluene — Configurations of toluene from WS22. WS22-urea — Configurations of urea from WS22. WS22-urocanic — Configurations of urocanic from WS22. |
| Configuration Sets by ID |
CS_1qd224clucog_0 CS_fo682mtop87f_0 CS_jc6bovtvlb5e_0 CS_80jgoniwp179_0 CS_rxdqbuj0z5mk_0 CS_ng8s187muxtw_0 CS_lumm76dp9p7i_0 CS_p0ocvtzgt6q1_0 CS_5aj6u477jvqh_0 CS_nal420pu0om9_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_lvpu4w3b4hf2_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.