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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
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
Data Objects Too many to display
ColabFit ID DS_lvpu4w3b4hf2_0
Files colabfitspec.json

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