Dataset
Forces_are_not_enough
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| Name | Forces_are_not_enough |
|---|---|
| Extended ID | Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (4.3%) H (31.68%) Li (2.84%) N (0.25%) O (55.02%) P (1.26%) S (4.63%) |
| 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_2wi0pls022bz_0 CS_7kmgmezs4wp3_0 CS_9znkae8czppj_0 CS_bg9bi4ghnukn_0 CS_f2lxia3w736l_0 CS_fzxaqtmtf77c_0 CS_hlil07bbtbnu_0 CS_l67q4w3utqmq_0 CS_lga6vmbcro44_0 CS_nzllels89tfi_0 CS_s6vyyalb3psa_0 |
| Calculated Properties | |
| ColabFit ID | DS_tku3ae1rtxiy_0 |
| Files | colabfitspec.json |
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