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__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__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.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (33.33%) H (53.33%) O (13.33%)
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)
Calculated Properties	PO_1251303093498626968071901 PO_1228710415276086922353808 PO_5211186778438281759684938 PO_7169625325652460011577106 PO_9740750429785801731995496 PO_5847996221560916884299261 PO_1045253122435217200545694 PO_5210609397658412427561693 PO_7762190415608923679654785 PO_5392948220425739780140424 PO_8882529029852665285370608 PO_9398273869449557656519030 PO_7883167691686846648283764 PO_3993417937916225793570373 PO_9386298337894953641890772 PO_1533886186378934954393494 PO_2555646984293610158191772 PO_1325487724593044654076830 PO_4051289215130437032429271 PO_1166259725784043564121141 PO_1317969585204660661998964 PO_9115761915078085362581864 PO_3752869672127972721361466 PO_4677139116158235586972132 PO_5192967154654586875963696 PO_7538324026583530375319274 PO_3392543542231317139051433 PO_1113532810669008731105290 PO_2622059159073335325231612 PO_7699182190763785368562625 PO_1268174643139483290714209 PO_1180892468160777246849568 PO_6051005373551711461972098 PO_4574992636243836685039395 PO_1314367965838884285017594 PO_3759537421829210480593521 PO_3111702899235649775518135 PO_1250816302302035432990445 PO_1078561497402111575780576 PO_1695021967455789482301615 PO_1038118246606760272182656 PO_7907261930342569596719867 PO_1215125720439146402114840 PO_4661082377337661377488872 PO_9318603530475900777214895
ColabFit ID	DS_0xfqsnoawhoo_0
Files	colabfitspec.json

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