Name: BOTnet ACAC 2022 Dihedral scan
License: MIT

Dataset

BOTnet_ACAC_2022_Dihedral_scan

Name	BOTnet_ACAC_2022_Dihedral_scan
Extended ID	BOTnet_ACAC_2022_Dihedral_scan_BatatiaBatznerKovacsMusaelianSimmDrautzOrtnerKozinskyCsanyi__DS_0xfqsnoawhoo_0
Description	Dihedral scan about one of the C-C bonds of the conjugated system. 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
DOI	10.60732/b03a4349 https://commons.datacite.org/doi.org/10.60732/b03a4349 https://doi.datacite.org/dois/10.60732%2Fb03a4349 https://doi.org/10.60732/b03a4349 Cite as: Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. "BOTnet ACAC 2022 Dihedral scan." ColabFit, 2023. https://doi.org/10.60732/b03a4349. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	C (33.33%) H (53.33%) O (13.33%)
Number of Data Objects	45
Number of Configurations	45
Number of Atoms	675
Links	https://github.com/davkovacs/BOTNet-datasets https://doi.org/10.48550/arXiv.2205.06643
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Data Objects	DO_144378269932890833 DO_816228213345348957 DO_196076456428741222 DO_1567695965692985406 DO_1779283162746341614 DO_1064362714712055775 DO_1355439603262508051 DO_1921994203082920817 DO_890684937805535001 DO_2103534122351258158 DO_326011649412867888 DO_2055667007400855717 DO_2106695273348587804 DO_793259409364416152 DO_2075956925259025071 DO_539689663295158074 DO_24494539195769631 DO_39494412465174882 DO_754016311185480626 DO_1846348612105338519 DO_1920413750010798365 DO_180168083194445689 DO_1022617182475516187 DO_1607835180291226765 DO_988000232947543657 DO_1314917787907732981 DO_703082737665980488 DO_1627175586227379455 DO_517431621351209004 DO_638155745420291812 DO_1993565527837198174 DO_603761501990605468 DO_983954683520155872 DO_181049214763651889 DO_994550949776732258 DO_1984035130524452479 DO_1676377805113535919 DO_191479478409153769 DO_1474837125222141673 DO_191319552932376937 DO_1774652168303545575 DO_497109535478137472 DO_1474240612994748937 DO_800997103978137946 DO_2216241557211061606
ColabFit ID	DS_0xfqsnoawhoo_0
Files	colabfitspec.json

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