Dataset
Forces-are-not-Enough
Download Dataset XYZ file
| Name | Forces-are-not-Enough |
|---|---|
| Extended ID | Forces-are-not-Enough_FuWuWangXieKetenGomez-BombarelliJaakkola__DS_u0iyfmbjyjrq_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%) O (55.02%) N (0.25%) 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.7196578 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_xu5hrvjja2k9_0 CS_wing5ajcerg1_0 CS_mhu3pfroh649_0 CS_m0pc1ob52u25_0 CS_qq7qvjqk4bwl_0 CS_e0yytagy7il7_0 CS_6gq5px0uu5cn_0 CS_i1k7c6ttsck5_0 CS_ic6x1emv5nmq_0 CS_f6hl2u6s0euy_0 CS_26k0mitbukcw_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_u0iyfmbjyjrq_0 |
| Files | colabfitspec.json |
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