Dataset

Forces_are_not_enough



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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
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/10.48550/arXiv.2210.07237
https://doi.org/10.5281/zenodo.7196767
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

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