Name: xxMD-DFT test
License: CC0-1.0

Dataset

xxMD-DFT_test

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Name	xxMD-DFT_test
Extended ID	xxMD-DFT_test__Pengmei-Shu-Liu__DS_q007ninsdjvf_0
Description	Test 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	10.60732/690e82cc https://commons.datacite.org/doi.org/10.60732/690e82cc https://doi.datacite.org/dois/10.60732%2F690e82cc https://doi.org/10.60732/690e82cc Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT test." ColabFit, 2023. https://doi.org/10.60732/690e82cc. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (48.98%) H (43.44%) N (1.03%) O (3.48%) S (3.08%)
Number of Configurations	21,661
Number of Atoms	402,856
Links	https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155
Configuration Sets by Name	xxMD-DFT_test_azobenzene — Configurations of azobenzene from xxMD-DFT_test dataset xxMD-DFT_test_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_test dataset xxMD-DFT_test_dithiophene — Configurations of dithiophene from xxMD-DFT_test dataset xxMD-DFT_test_stilbene — Configurations of stilbene from xxMD-DFT_test dataset
Configuration Sets by ID	CS_2lnm02nz5xx2_0 CS_2xwy0jge5dul_0 CS_pfif3ssle28c_0 CS_ytpahucbezma_0
Calculated Properties	PO_1003406137915452960563474 PO_1013261818743627799754611 PO_1033942229096907660573520 PO_1045935866060496285857679 PO_1066117187393588610884335 PO_1076644594491826100094548 PO_1078398536852882149697756 PO_1089276771194887581889133 PO_1106899026829260015022341 PO_1123129887719066921934871 PO_1127512309628780032773514 PO_1134189744150541430223704 PO_1150145164719988009163872 PO_1157623878523245625035109 PO_1173148750826790713555732 PO_1181186229528297051370803 PO_1192573809146236977742762 PO_1196730006160282653052135 PO_1208839335374649780249486 PO_1211470778423964409094208 PO_1242502172953005165430939 PO_1250395191761645136831415 PO_1253134617704257673749492 PO_1256182963085634979781395 PO_1260643428231704693223453 PO_1262061153281255931688364 PO_1281636829889846886441865 PO_1298941555417119287707806 PO_1300768562383200723477108 PO_1307166782563865157504600 PO_1316427592719607415461220 PO_1329628629618630352721612 PO_1354329323954460841850770 PO_1481677943746698918065738 PO_1504573666203133351770422 PO_1662332503636329109812516 PO_1700180360736577315337565 PO_1858583370871570778171302 PO_2004748191147017725448740 PO_2146455697071118751118243 PO_2269505981868604468317587 PO_2314070845338079167322482 PO_2365525662069516562802579 PO_2403709414706956520699476 PO_2516846766924810134544255 PO_2864541812748229333215556 PO_3197829623694705292662411 PO_3275783389475356275843195 PO_3453801149329849861428367 PO_3552296159515561569391634 PO_3564620918282992208357991 PO_3580010210355025521573864 PO_3646262459130694340216530 PO_3709669673533692093947857 PO_3840429794308947635262672 PO_3966597353577186628779982 PO_4148974518592296188243309 PO_4502189828350124810236507 PO_4563712757832509665157220 PO_4602146998168600515581083 PO_4633467426216044728454667 PO_4891237031985204512865124 PO_4901407225281181489865527 PO_4942763002912879563292627 PO_4972125912274932748312287 PO_5148600830879432416668279 PO_5464345303966655252387061 PO_5491636547570103961987214 PO_5495105377055490701083422 PO_5862565564685921106073130 PO_5979329855591410821420131 PO_5979669164106614486917574 PO_5995210203106015656843432 PO_6137894368189311881472144 PO_6189857894183202767202624 PO_6215816672458011094691338 PO_6465794765669168537370619 PO_6492641557404984781298637 PO_6551027648093240185972096 PO_7069338466032379234112674 PO_7119822628315475639283586 PO_7271892911925606794848444 PO_7314967515217369925061698 PO_7335637930669847444649045 PO_7408186453179758854092815 PO_8074927473933932589145842 PO_8223962644858064109344821 PO_8230576005744026053639203 PO_8295598653989992016614436 PO_8317137033371856450671306 PO_8339978416524547841347494 PO_8458979354242511109859524 PO_8491031588323873188659788 PO_8599760051137026928315437 PO_8823710568564462377926339 PO_8977685474534198858963491 PO_9078806108226608401696991 PO_9194289110517036880779005 PO_9251012837300838797362906 PO_9459711400778145221095727 PO_9479673407270689935138128 PO_9733363119148898251264279 PO_9996436587143146777490857
ColabFit ID	DS_q007ninsdjvf_0
Files	colabfitspec.json

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