Dataset

BOTnet_ACAC_2022_test_300K_MD



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Name BOTnet_ACAC_2022_test_300K_MD
Extended ID BOTnet_ACAC_2022_test_300K_MD_BatatiaBatznerKovacsMusaelianSimmDrautzOrtnerKozinskyCsanyi__DS_gt0oa9fngod7_0
Description Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
Authors Ilyes Batatia
Simon Batzner
Dávid Péter Kovács
Albert Musaelian
Gregor N. C. Simm
Ralf Drautz
Christoph Ortner
Boris Kozinsky
Gábor Csányi
Elements C (33.33%)
H (53.33%)
O (13.33%)
Number of Data Objects 650
Number of Configurations 650
Number of Atoms 9,750
Links https://doi.org/10.48550/arXiv.2205.06643
https://github.com/davkovacs/BOTNet-datasets
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_gt0oa9fngod7_0
Files colabfitspec.json

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