Dataset
HDNNP-H2O
Download Dataset XYZ file
| Name | HDNNP-H2O |
|---|---|
| Extended ID | HDNNP-H2O_MorawietzBehler__DS_ovtilltolpq3_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 |
| Elements |
H (66.67%) O (33.33%) |
| Number of Data Objects | 14,538 |
| Number of Configurations | 14,538 |
| Number of Atoms | 1,523,988 |
| Links |
https://doi.org/10.5281/zenodo.2634097 https://doi.org/10.1103/PhysRevLett.98.146401 https://doi.org/10.1073/pnas.1602375113 |
| Configuration Sets by Name |
HDNNP-H2O-BLYP — All configurations from HDNNP-H2O dataset HDNNP-H2O-BLYP-D3 — All configurations from HDNNP-H2O dataset HDNNP-H2O-RPBE — All configurations from HDNNP-H2O dataset HDNNP-H2O-RPBE-D3 — All configurations from HDNNP-H2O dataset |
| Configuration Sets by ID |
CS_tv871d17vu3l_0 CS_rrx5trq85ekb_0 CS_hx1sx9ko388o_0 CS_j9oo2w2f4iit_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_ovtilltolpq3_0 |
| Files | colabfitspec.json |
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