Dataset
Forces_are_not_enough
Download Dataset XYZ file
| Name | Forces_are_not_enough |
|---|---|
| Extended ID | Forces_are_not_enough_FuWuWangXieKetenGomez-BombarelliJaakkola__DS_tku3ae1rtxiy_0 |
| Description | Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations. |
| Authors |
Xiang Fu Zhenghao Wu Wujie Wang Tian Xie Sinan Keten Rafael Gomez-Bombarelli Tommi Jaakkola |
| DOI |
10.60732/62c08514
https://commons.datacite.org/doi.org/10.60732/62c08514 https://doi.datacite.org/dois/10.60732%2F62c08514 https://doi.org/10.60732/62c08514 Cite as: Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. "Forces are not enough." ColabFit, 2023. https://doi.org/10.60732/62c08514. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (4.3%) H (31.68%) N (0.25%) O (55.02%) Li (2.84%) P (1.26%) S (4.63%) |
| Number of Data Objects | 295,001 |
| Number of Configurations | 295,001 |
| Number of Atoms | 23,735,083 |
| Links |
https://doi.org/10.5281/zenodo.7196767 https://doi.org/10.48550/arXiv.2210.07237 https://github.com/kyonofx/MDsim/ |
| Configuration Sets by Name |
lips — lips configurations from Forces_are_not_enough dataset aspirin — aspirin configurations from Forces_are_not_enough dataset benzene — benzene configurations from Forces_are_not_enough dataset ethanol — ethanol configurations from Forces_are_not_enough dataset malonaldehyde — malonaldehyde configurations from Forces_are_not_enough dataset naphthalene — naphthalene configurations from Forces_are_not_enough dataset salicylic_acid — salicylic_acid configurations from Forces_are_not_enough dataset toluene — toluene configurations from Forces_are_not_enough dataset uracil — uracil configurations from Forces_are_not_enough dataset water — water configurations from Forces_are_not_enough dataset alanine-dipeptide — alanine dipeptide configurations from Forces_are_not_enough dataset |
| Configuration Sets by ID |
CS_hlil07bbtbnu_0 CS_2wi0pls022bz_0 CS_9znkae8czppj_0 CS_s6vyyalb3psa_0 CS_7kmgmezs4wp3_0 CS_nzllels89tfi_0 CS_fzxaqtmtf77c_0 CS_bg9bi4ghnukn_0 CS_l67q4w3utqmq_0 CS_lga6vmbcro44_0 CS_f2lxia3w736l_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_tku3ae1rtxiy_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.