Name: xxMD-DFT validation
License: CC0-1.0

Dataset

xxMD-DFT_validation

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Name	xxMD-DFT_validation
Extended ID	xxMD-DFT_validation__Pengmei-Shu-Liu__DS_d1nmrzy4csx1_0
Description	Validation dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.
Authors	Zihan Pengmei Yinan Shu Junyu Liu
DOI	10.60732/bd646241 https://commons.datacite.org/doi.org/10.60732/bd646241 https://doi.datacite.org/dois/10.60732%2Fbd646241 https://doi.org/10.60732/bd646241 Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT validation." ColabFit, 2023. https://doi.org/10.60732/bd646241. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (48.99%) H (43.43%) N (1.05%) O (3.46%) S (3.07%)
Number of Configurations	21,606
Number of Atoms	402,151
Links	https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155
Configuration Sets by Name	xxMD-DFT_validation_stilbene — Configurations of stilbene from xxMD-DFT_validation dataset xxMD-DFT_validation_azobenzene — Configurations of azobenzene from xxMD-DFT_validation dataset xxMD-DFT_validation_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_validation dataset xxMD-DFT_validation_dithiophene — Configurations of dithiophene from xxMD-DFT_validation dataset
Configuration Sets by ID	CS_346fs8xtkrfh_0 CS_5qbwofeurdsf_0 CS_acfr7q5a83to_0 CS_ybz24zalwi9u_0
Calculated Properties	PO_1009724537364431354671799 PO_1016062459100673461673494 PO_1024289781272944270550193 PO_1034151073609468514762832 PO_1048359551068547036055064 PO_1058779906212988519970177 PO_1071140431860453419202076 PO_1094311976257905871151884 PO_1113016770714790076904125 PO_1146069658492540311437433 PO_1153201390983881784474959 PO_1158544196822875163780863 PO_1160992966014873041199624 PO_1175546033271940545357411 PO_1179075003686276238814127 PO_1182735191760664344082743 PO_1201344968423966431050642 PO_1202186489995688560981793 PO_1221503783473671187474360 PO_1246896946234201927575617 PO_1270103511837361155609132 PO_1287962313601769759390856 PO_1317158857846674792892662 PO_1325821564185517941762583 PO_1331404436472243794648568 PO_1362960742754992801917212 PO_1371792853762552093954515 PO_1445226346869987252320120 PO_1478609983577577235141404 PO_1680390070540579635917102 PO_1773403893969331093105443 PO_1911217863976737738140233 PO_1955910737329933274042933 PO_2011275416253302010950057 PO_2171001475264178535278534 PO_2582424106279849753224899 PO_2710182080721087257680625 PO_2941099879488021578592335 PO_3047412831132490117464765 PO_3081733946866973457556090 PO_3096488100628958004468472 PO_3387004855688989857254558 PO_3426049378914069715351970 PO_3779441847151790840074087 PO_3923906757955484276277785 PO_4440125989473869955198215 PO_4525692895592051349053804 PO_4546315294085565922684670 PO_4615082213708668446414940 PO_5028708053185587125636293 PO_5387424660386406018144563 PO_5600081855751721624842878 PO_5608094628941063190016883 PO_5627926116496603797464000 PO_5666835358291691709198634 PO_5694211644920581188372274 PO_5703464258934451778724616 PO_5843915245916698036028186 PO_5929658051237099331094897 PO_6008451227565651061554709 PO_6029867596046586251481812 PO_6065620389947182694542389 PO_6340381869968795179524753 PO_6380114275809203795432914 PO_6575514942908084976938093 PO_6581134605219185511377418 PO_7060799412810747079919180 PO_7224311912670240024900801 PO_7455238427302847880712288 PO_7717073349413155678727374 PO_7937375510898751176589324 PO_8029197097327939925343388 PO_8109281701884223891497057 PO_8180987066845849165753624 PO_8250216628902744440062859 PO_8323300738121805837845419 PO_8367818647355294953048714 PO_8488345370201525197303337 PO_8771456890099977476861773 PO_8902311429959848880338300 PO_9056047782897403770750777 PO_9176743198775749739737334 PO_9186451811049750139024707 PO_9303141444168196913650881 PO_9929572635027910581733489
ColabFit ID	DS_d1nmrzy4csx1_0
Files	colabfitspec.json

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