Name: HDNNP H2O
License: CC-BY-4.0

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	PO_1359603219851884294524104 PO_1369331240078255668050779 PO_1370488010351580207370003 PO_1387026416196806377738145 PO_1391573310279953131554095 PO_1422020538496729496684926 PO_1422656243372967134458766 PO_1423493672737971893480206 PO_1499737422450146245282310 PO_1521829934914441848969283 PO_1523990873737199609517906 PO_1528204902274818399658070 PO_1538265701736273585014741 PO_1570482636132709447657342 PO_1579263355548085291984486 PO_1579807788123459589630217 PO_1580173169932645405542782 PO_1589693505907334443275450 PO_1622557186010746377914387 PO_1625585125557227196868320 PO_1643303786219343483857764 PO_1652689006573522227844675 PO_1673018781412235419163116 PO_1684786527005435099361561 PO_1697478884986117595438158 PO_1697740908409446046016763 PO_1699961039185423172439797 PO_1702459075384186099714559 PO_1708052730219981862024460 PO_1745027058660028203360764 PO_1775314533539675689233036 PO_1777894563744870998114062 PO_1783718087163616993356720 PO_1785697726513095193831385 PO_1798021705766351266929644 PO_1809641525077046074439599 PO_1811846796472096061575143 PO_1836673161183362399419477 PO_1836805878721966460146529 PO_1844466079598585736573993 PO_1868975152031568505019511 PO_1871497598598762478435498 PO_1888791309701479320080542 PO_1890533650980997150154158 PO_1922944930874210061791366 PO_1925341079043296279001399 PO_1958109782295829537227408 PO_1964946817144699521114389
ColabFit ID	DS_in2572v33lon_0
Files	colabfitspec.json

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