Dataset
HDNNP_H2O
Download Original Data files
76.2 MB
Download Dataset Parquet files
121.2 MB
Download Dataset XYZ files
50.6 MB
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | HDNNP_H2O |
|---|---|
| Extended ID | HDNNP_H2O__Morawietz-Behler__DS_in2572v33lon_0 |
| Description | Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP). |
| Authors |
Tobias Morawietz Jörg Behler |
| DOI |
10.60732/4f9f05e5
https://commons.datacite.org/doi.org/10.60732/4f9f05e5 https://doi.datacite.org/dois/10.60732%2F4f9f05e5 https://doi.org/10.60732/4f9f05e5 Cite as: Morawietz, T., and Behler, J. "HDNNP H2O." ColabFit, 2023. https://doi.org/10.60732/4f9f05e5. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (66.67%)
O (33.33%) |
| Methods |
DFT-RPBE+D3
DFT-BLYP DFT-rPBE DFT-BLYP+D3 |
| Software |
FHI-aims
|
| Number of Configurations | 14,537 |
| Number of Atoms | 1,523,796 |
| Publication Link | https://doi.org/10.1073/pnas.1602375113 |
| Data Source Link | https://doi.org/10.5281/zenodo.2634097 |
| Other Links |
https://doi.org/10.1103/PhysRevLett.98.146401 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_in2572v33lon_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.