Dataset
HDNNP_H2O
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| 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%) |
| Number of Configurations | 28,678 |
| Number of Atoms | 2,327,628 |
| Links |
https://doi.org/10.5281/zenodo.2634097 https://doi.org/10.1073/pnas.1602375113 https://doi.org/10.1103/PhysRevLett.98.146401 |
| Configuration Sets by Name |
HDNNP_H2O_BLYP — All configurations from HDNNP_H2O dataset HDNNP_H2O_RPBE — All configurations from HDNNP_H2O dataset |
| Configuration Sets by ID |
CS_cy38unwom4j6_0 CS_dbw4v0kmr6rn_0 |
| Calculated Properties | |
| ColabFit ID | DS_in2572v33lon_0 |
| Files | colabfitspec.json |
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