Name: ANI-2x-wB97MV-def2TZVPP
License: CC-BY-4.0

Dataset

ANI-2x-wB97MV-def2TZVPP

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Name	ANI-2x-wB97MV-def2TZVPP
Extended ID	ANI-2x-wB97MV-def2TZVPP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_wxf8f3t3abul_0
Description	ANI-2x-wB97MV-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated at the WB97MV level of theory using the def2TZVPP basis set. Configuration sets are divided by number of atoms per structure.
Authors	Kate Huddleston Roman Zubatyuk Justin Smith Adrian Roitberg Olexandr Isayev Ignacio Pickering Christian Devereux Kipton Barros
DOI	10.60732/5209eb00 https://commons.datacite.org/doi.org/10.60732/5209eb00 https://doi.datacite.org/dois/10.60732%2F5209eb00 https://doi.org/10.60732/5209eb00 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MV-def2TZVPP." ColabFit, 2024. https://doi.org/10.60732/5209eb00. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (28.42%) Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.55%) S (2.78%)
Number of Configurations	9,650,572
Number of Atoms	146,715,621
Links	https://doi.org/10.5281/zenodo.10108942 https://doi.org/10.1021/acs.jctc.0c00121
Configuration Sets by Name	ANI-2x-wB97MV-def2TZVPP_num_atoms_46 — Configurations with 46 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_47 — Configurations with 47 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_48 — Configurations with 48 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_49 — Configurations with 49 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_50 — Configurations with 50 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_51 — Configurations with 51 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_52 — Configurations with 52 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_53 — Configurations with 53 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_54 — Configurations with 54 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_55 — Configurations with 55 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_56 — Configurations with 56 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_57 — Configurations with 57 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_58 — Configurations with 58 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_62 — Configurations with 62 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_63 — Configurations with 63 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_15 — Configurations with 15 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_16 — Configurations with 16 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_18 — Configurations with 18 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_19 — Configurations with 19 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_20 — Configurations with 20 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_25 — Configurations with 25 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_2 — Configurations with 2 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_3 — Configurations with 3 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_4 — Configurations with 4 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_5 — Configurations with 5 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_6 — Configurations with 6 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_17 — Configurations with 17 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_21 — Configurations with 21 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_22 — Configurations with 22 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_23 — Configurations with 23 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_24 — Configurations with 24 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_26 — Configurations with 26 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_27 — Configurations with 27 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_28 — Configurations with 28 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_29 — Configurations with 29 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_30 — Configurations with 30 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_31 — Configurations with 31 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_32 — Configurations with 32 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_33 — Configurations with 33 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_34 — Configurations with 34 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_35 — Configurations with 35 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_36 — Configurations with 36 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_37 — Configurations with 37 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_38 — Configurations with 38 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_39 — Configurations with 39 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_40 — Configurations with 40 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_41 — Configurations with 41 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_42 — Configurations with 42 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_43 — Configurations with 43 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_44 — Configurations with 44 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_45 — Configurations with 45 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_7 — Configurations with 7 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_8 — Configurations with 8 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_9 — Configurations with 9 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_10 — Configurations with 10 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_11 — Configurations with 11 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_12 — Configurations with 12 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_13 — Configurations with 13 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_14 — Configurations with 14 atoms from ANI-2x-wB97MV-def2TZVPP dataset
Configuration Sets by ID	CS_1r8vptafldyg_0 CS_1yv2tbpsqwfo_0 CS_2k9riv3ng55n_0 CS_3ydzazltzhhz_0 CS_4rig36qhr5fa_0 CS_4zeh7o5hh8vl_0 CS_6ak67twdbugf_0 CS_6mureps4u4xh_0 CS_71qwhhg0zbq4_0 CS_7mnq7iqbbezu_0 CS_8ncdm4zibmjc_0 CS_8uw4dsdytkyb_0 CS_aguhva8r6xdy_0 CS_bnigxvshwuzu_0 CS_c82b0m1gq34i_0 CS_c9oy6llj3dxg_0 CS_cmt372ym0e1c_0 CS_cqxyi7w75j4f_0 CS_d10t2gxpkkd8_0 CS_d7r10otjl70j_0 CS_d88xvjfoc32r_0 CS_dj6o7z7zay71_0 CS_ds3jgioz1opt_0 CS_dxm0mlx8hlcx_0 CS_e13a89ws4vj9_0 CS_fc3rsyzufivm_0 CS_foycwntkh18q_0 CS_gvyc4tp3xjay_0 CS_hhnw7wetuimz_0 CS_hzj50z6ty1ya_0 CS_iyled0d3fjvn_0 CS_j73oq57yqoek_0 CS_jufqfs3gzins_0 CS_l61opqbv4f2e_0 CS_lbq5lwbjaivd_0 CS_mn62lkvibaso_0 CS_nri1mitjbred_0 CS_oxv45nlr93vy_0 CS_pie759qw68yb_0 CS_q2sn9b765y0v_0 CS_qcijzbdhpyc3_0 CS_rqcerp2iwdr9_0 CS_rw46es64eah6_0 CS_s3s3vy8krm34_0 CS_sjlwt73tisg2_0 CS_sogpclotm1tv_0 CS_ssrjrzw4y9jw_0 CS_sycdu9q2j43x_0 CS_tbo49e0yazs2_0 CS_tr8hixoogk4w_0 CS_uv2cvzr8up0f_0 CS_v3rasg4i3i6n_0 CS_wfdfwwlgo4qb_0 CS_xd61kvwd3jsi_0 CS_xhdpnwhex6k7_0 CS_xx5x3d6pnbxg_0 CS_yf1g0u81coxi_0 CS_yqj0gry1jv7v_0 CS_zi9o10yxwykj_0
Calculated Properties	PO_1001318716643850069129027 PO_1006226844696302443846084 PO_1006420293685812429789203 PO_1006529062649113469242974 PO_1007528538548816818914022 PO_1011619651889272555033919 PO_1014149782846365467439352 PO_1020757856981791612270719 PO_1021596285761576720828663 PO_1021746473092666602323324 PO_1022667686517816917029108 PO_1023691845376039762943472 PO_1025721274177140540966617 PO_1027280837163773528833004 PO_1028352828785775548188452 PO_1043852039194585174721885 PO_1044419297460048443834590 PO_1047842314065970071781253 PO_1049864999320045426279763 PO_1052381513843700685393968 PO_1053039634230355816160748 PO_1056941566547832733689192 PO_1059311118510152032806495 PO_1059542055812896305512490 PO_1059869421358520012237715 PO_1060556321109713657558047 PO_1061187050296197520442972 PO_1063683180095545117300756 PO_1065206859599914441806111 PO_1068406300483310937752688 PO_1070913802974065130086352 PO_1073587511583803643623352 PO_1076872655020838649574476 PO_1077513591510893049833620 PO_1079103838988315758685437 PO_1080021292104618991399345 PO_1080076058429335024282849 PO_1086720694707906314153930 PO_1087854929574935875917974 PO_1088610586234085530057469 PO_1095189110852293632268786 PO_1096834839297303240556653 PO_1100876684848356029460847 PO_1110537624494839961968549 PO_1113452308131100750260821 PO_1115261791112176089521314 PO_1117425160328830978140801 PO_1118916534771706633262344 PO_1125989470339329696976300 PO_1127138339480199409125449 PO_1128262270290419760964712 PO_1133172835619016937950594 PO_1133334768300898595667501 PO_1133672533229147278180263 PO_1144363602489905949931270 PO_1145683580680290677775115 PO_1146763902322648501949064 PO_1148258102221669529670268 PO_1148656315101964217295017 PO_1148817499239116392012027 PO_1149617324501965638062871 PO_1151264979037328921876935 PO_1153872881200704142348482 PO_1154047993669762667865322 PO_1154280707440684944053311 PO_1154595988248469116707829 PO_1157373364095942907385974 PO_1159859774840361708914367 PO_1161649477775193317660430 PO_1165858964306017413540004 PO_1166840170095034655920005 PO_1167575928232412514698603 PO_1168668460717982039390966 PO_1170212227626266974589527 PO_1174821963194659127078768 PO_1175823585932904601718349 PO_1178536101503415321851792 PO_1180965123966521956876653 PO_1185400510154254189561669 PO_1187837734636779643578780 PO_1193580742488307082067083 PO_1195074462864100458825266 PO_1197209785766554849099980 PO_1198813328660902726557565 PO_1200120959053954432962295 PO_1200450555069913486706500 PO_1202530789897538444826938 PO_1204167641877417548082647 PO_1205903297450330668184483 PO_1213507467200772431887662 PO_1214942050155215045892709 PO_1215477405551521252774550 PO_1218426414187658493164523 PO_1220370894401473325824720 PO_1222893081187165971046909 PO_1223852076687402400353837 PO_1225135888066526523248747 PO_1225811222658157946917956 PO_1226563887524288693366092 PO_1241623565488025190896592 PO_1244309914083500349645426 PO_1245035753254532693272781 PO_1246241062586430221167681 PO_1247344816702264849263463 PO_1250760089896214846806372 PO_1250940174426221970572432 PO_1253109318915232019146836 PO_1253445612976874916949112 PO_1255074841502969149149937 PO_1259234862658163738162450 PO_1260836071635170771897252 PO_1268367318262524406051240 PO_1268480614480611694899583 PO_1269912067830226163255679 PO_1270141867508837425360918 PO_1270872633404893405508048 PO_1277320921419531333854205 PO_1283045799817244393509809 PO_1288480757832677982360352 PO_1289744864093751105538489 PO_1289951458488363588685353 PO_1292211172156337958666899 PO_1297985674640045440976073 PO_1298451852246726943696589 PO_1300969794104213660798574 PO_1301851686407797379565898 PO_1302617348304268432113496 PO_1302780547789534250298813 PO_1307761033989398004734116 PO_1308960707290147826489027 PO_1315652072452248199005600 PO_1318108393558044710317645 PO_1319955377808012009271896 PO_1323570606140683776011400 PO_1325355087623464234160766 PO_1330465475348796939097674 PO_1331489486306382465599935 PO_1333522056806463322935115 PO_1338857562632033361367291 PO_1342074831968163803243123 PO_1374363085651849078001115 PO_1381304936238641167201444 PO_1398457674084040311180159 PO_1404967405085923445388767 PO_1406386125779955533060510 PO_1412746271096786298119793 PO_1451363594245117261206501 PO_1493310263544528034607164 PO_1494400304832767465642102 PO_1537362201981304693382001 PO_1544908715183898757984956 PO_1573292051274553699624983 PO_1662873556506982768178394 PO_1666374868356989538908175 PO_1701678117112909780417729 PO_1743850572462875250529014 PO_1769227131366998702670102 PO_1850919163369276438115245 PO_1856667270665899304490801 PO_1891872204795643557765764 PO_1931503639862073034475836 PO_1957284549703199464035335 PO_1960838550708438011311770 PO_2050616779666608440401115 PO_2067183162774125356349046 PO_2074547616845352461655153 PO_2143990943405505991231247 PO_2154323497862765827798328 PO_2165614224699871980311156 PO_2173903753887377842069964 PO_2187619531885766025245614 PO_2192831469370544285717723 PO_2221447162262982873870342 PO_2236374632068390706454921 PO_2239313707876856896316556 PO_2280489000667796108963812 PO_2283931296452564334293861 PO_2348461731966073516942899 PO_2354734500116217048339449 PO_2357500336393850023858317 PO_2405605516235377133737575 PO_2408702774946526978467406 PO_2451953132889346318442717 PO_2464949942517139483121128 PO_2466919879502468906909557 PO_2479246876454170147495986 PO_2507398007581777217423244 PO_2519217404301187980527515 PO_2525807203493907409533498 PO_2588987008033934412509450 PO_2589089521897587955755278 PO_2616619508398515990571439 PO_2635000221211340751699675 PO_2641358334337339728812780 PO_2651090412360800264085072 PO_2658058532977494293369408 PO_2662211543399078649719142 PO_2664396740970629055488129 PO_2672338321054773364052327 PO_2706186381091780020129230 PO_2719732028818945855689304 PO_2727650210257563419265527 PO_2748212815970849869313805 PO_2780567442140124726165911 PO_2837780783707156368679432 PO_2840874653782153034255775 PO_2852946802525708443838880 PO_2856570896694685037638028 PO_2895019131788724568830373 PO_2966138983090947276904162 PO_2978433502057475879863683 PO_2992008771644288540889486 PO_3011690268410009185236386 PO_3013845940579419361248371 PO_3076053871343789741973621 PO_3087432389624690431299189 PO_3092046601503337046143214 PO_3116197954231018216635120 PO_3131962100943189316946479 PO_3160585047416608101362769 PO_3172499073261998364976280 PO_3223541062907494462677575 PO_3255202049502499066614946 PO_3289005972011160469894510 PO_3334949342664386245289205 PO_3350607999000586081911779 PO_3370769185457677213075314 PO_3418374167651294673654664 PO_3426437842892545295030477 PO_3427774977855617275345284 PO_3524524943048469244740881 PO_3531408509206943642230703 PO_3649595107248487082240828 PO_3680622797132264290780802 PO_3733665915937889422557300 PO_3739883169178191389085263 PO_3804242827778512804695357 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ColabFit ID	DS_wxf8f3t3abul_0
Files	colabfitspec.json

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