Name: COLL test
License: CC-BY-4.0

Dataset

COLL_test

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Name	COLL_test
Extended ID	COLL_test__Gasteiger-Giri-Margraf-Günnemann__DS_anwiyxoek66t_0
Description	Test set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections
Authors	Johannes Gasteiger Shankari Giri Johannes T. Margraf Stephan Günnemann
DOI	10.60732/7b135132 https://commons.datacite.org/doi.org/10.60732/7b135132 https://doi.datacite.org/dois/10.60732%2F7b135132 https://doi.org/10.60732/7b135132 Cite as: Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. "COLL test." ColabFit, 2023. https://doi.org/10.60732/7b135132. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces atomization_energy cauchy_stress energy
Elements	C (33.03%) H (54.31%) O (12.65%)
Number of Configurations	9,480
Number of Atoms	97,886
Links	https://doi.org/10.6084/m9.figshare.13289165.v1 https://doi.org/10.48550/arXiv.2011.14115
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1005406447134904928572049 PO_1068015026562256281696849 PO_1127513522482468243590142 PO_1174279473548436896820539 PO_1183643569626765285721572 PO_1276590330548692984184641 PO_1277740389592611468758408 PO_1286615643684805842121353 PO_1298258993350959287410887 PO_1313153560696425457358099 PO_1633097865137453992593247 PO_1854580024789396857811792 PO_2256760536994944949368019 PO_2693672517081219955972665 PO_3016780624122619861555461 PO_3064187344134170681977403 PO_4180951897569132599756606 PO_4652196475672555302521973 PO_5326849222289236473923887 PO_5333077006987702085389091 PO_5927628495468297744573712 PO_6149768401750870344493225 PO_6151289095244800862739020 PO_6230843235311840587093700 PO_6266662101641346097555819 PO_6277483967504866035615207 PO_6846798064466366228345037 PO_6897664668639908889517523 PO_6966469570612087025469095 PO_6971301711404636155684411 PO_7030244564998845950164975 PO_7075536099741316923049472 PO_7320791905753320416432699 PO_8437031866040757931071648 PO_8478796610206145299586788 PO_8727380654028590220315290 PO_8788925669291865711624432 PO_9708299309343323323239687 PO_9858316800691796811133391
ColabFit ID	DS_anwiyxoek66t_0
Files	colabfitspec.json

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