Dataset
Forces_are_not_enough
Species content of dataset
Dataset viewer powered by Hugging Face
| 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 | 294,980 |
| Number of Atoms | 23,733,532 |
| Publication Link | https://doi.org/10.48550/arXiv.2210.07237 |
| Data Source Link | https://doi.org/10.5281/zenodo.7196767 |
| Other Links |
https://github.com/kyonofx/MDsim/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_tku3ae1rtxiy_0 |
| Downloads | 64 |
| 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.