Dataset
NequIP_NC_2022
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | NequIP_NC_2022 |
|---|---|
| Extended ID | NequIP_NC_2022__Batzner-Musaelian-Sun-Geiger-Mailoa-Kornbluth-Molinari-Smidt-Kozinsky__DS_4pbhjtu62o2d_0 |
| Description | Approximately 57,000 configurations from the evaluation datasets for NequIP graph neural network model for interatomic potentials. Trajectories have been taken from LIPS, LIPO glass melt-quench simulation, and formate decomposition on Cu datasets. |
| Authors |
Simon Batzner Albert Musaelian Lixin Sun Mario Geiger Jonathan P. Mailoa Mordechai Kornbluth Nicola Molinari Tess E. Smidt Boris Kozinsky |
| DOI |
10.60732/e05d99fd
https://commons.datacite.org/doi.org/10.60732/e05d99fd https://doi.datacite.org/dois/10.60732%2Fe05d99fd https://doi.org/10.60732/e05d99fd Cite as: Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., Molinari, N., Smidt, T. E., and Kozinsky, B. "NequIP NC 2022." ColabFit, 2023. https://doi.org/10.60732/e05d99fd. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (0.09%)
Cu (4.29%) H (0.09%) Li (29.82%) O (36.88%) P (14.42%) S (14.42%) |
| Number of Configurations | 56,822 |
| Number of Atoms | 7,629,463 |
| Publication Link | https://doi.org/10.1038/s41467-022-29939-5 |
| Data Source Link | https://doi.org/10.24435/materialscloud:s0-5n |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_4pbhjtu62o2d_0 |
| Downloads | 15 |
| 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.