Name: QM7b AlphaML
License: CC0-1.0

Dataset

QM7b_AlphaML

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Name	QM7b_AlphaML
Extended ID	QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
Description	Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
Authors	Yang Yang Ka Un Lao David M. Wilkins Andrea Grisafi Michele Ceriotti Robert A. DiStasio Jr
DOI	10.60732/8fb1d4c7 https://commons.datacite.org/doi.org/10.60732/8fb1d4c7 https://doi.datacite.org/dois/10.60732%2F8fb1d4c7 https://doi.org/10.60732/8fb1d4c7 Cite as: Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. "QM7b AlphaML." ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (32.32%) Cl (0.04%) H (55.94%) N (6.01%) O (5.42%) S (0.27%)
Number of Configurations	29,033
Number of Atoms	408,865
Links	https://doi.org/10.24435/materialscloud:2019.0002/v3 https://doi.org/10.1038/s41597-019-0157-8 http://doi.org/10.1073/pnas.1816132116
Configuration Sets by Name	B3LYP_daTZ — Configurations gathered using DFT B3LYP methods and the d-aug-cc-pVTZ basis set B3LYP_daDZ — Configurations gathered using DFT B3LYP methods and the d-aug-cc-pVDZ basis set SCAN0 — Configurations gathered using DFT SCAN0 methods and the d-aug-cc-pVDZ basis set CCSD_daDZ — Configurations gathered using quantum calculation CCSD methods and the d-aug-cc-pVDZ basis set
Configuration Sets by ID	CS_72x5s93i6fb2_0 CS_p2jd3wt9tm4j_0 CS_p6c5ds301db9_0 CS_vf6z1f7uherz_0
Calculated Properties	PO_1001086517482515869435287 PO_1011948602242913094656334 PO_1030891922985658447524743 PO_1054931012948953174227780 PO_1059736240139431378067109 PO_1075313967092229240908870 PO_1079219873216872435091801 PO_1087787343797012206911139 PO_1090776666480295825431605 PO_1101039121163104929454772 PO_1101083815923970294708688 PO_1103518798701550977465252 PO_1107882471187642070276270 PO_1116040169220569383730190 PO_1137241845046525380320747 PO_1138393070815628526843542 PO_1139157798473531393473598 PO_1141730230985168588927504 PO_1143207536233317570856387 PO_1145198039328017162597020 PO_1147623725612198167113166 PO_1156094701837129612014726 PO_1160263719244968079612410 PO_1166080047048416821795260 PO_1167681188877144195494942 PO_1168910466692954045838065 PO_1170210196614798867765135 PO_1171906835806773790052433 PO_1172458904211938525295662 PO_1187877215387618228793041 PO_1202109522745076589186715 PO_1213083719725162020826153 PO_1217177878511142439013190 PO_1217745791612735216250550 PO_1218317373963857884373552 PO_1228592301283078935450285 PO_1243051974737424543350681 PO_1251347822401630170563670 PO_1252853768124428212403199 PO_1282610149732764239229999 PO_1295747826038804722158634 PO_1295771769379900492823940 PO_1310073499604622574500603 PO_1332311895772910053368519 PO_1334861341961193923593215 PO_1340098105169925452360657 PO_1348862787296696890627363 PO_1407673056380213256750551 PO_1418613268355384372757684 PO_1424611265837997595813715 PO_1522546391445548052857981 PO_1551169636622071154661113 PO_1563348770756711507398973 PO_1776779327750086791765973 PO_1787593034515657671738021 PO_1790891068756993820362639 PO_1796408725346242502668207 PO_2009673857510174923867531 PO_2144892598619863060611058 PO_2303027886835579485902187 PO_2381402048781212378684316 PO_2530478252857138872389610 PO_2549673097585886432739032 PO_2550566694218052863370587 PO_2664634956355239045917822 PO_2685871955989658108598912 PO_2879891985656930298699950 PO_3213450320942820937291333 PO_3274016403386960391237459 PO_3362433884636731921806428 PO_3439043122039950795167936 PO_3442356201152165802102917 PO_3473717636905426490731123 PO_3623161538803169546134607 PO_3623330979282812685207398 PO_3657287321811427550664952 PO_3767755659275210833408278 PO_3884596952726560271089994 PO_4031391754256662497822579 PO_4103835447611843709558784 PO_4154407101681770821559623 PO_4187856389487062304362669 PO_4266811253427387623530094 PO_4277629984412276407518623 PO_4332747014777055085701500 PO_4808289225378040673657549 PO_4843973068321352848429963 PO_4884827475119410815256704 PO_4974676340965597490934157 PO_4999320655044449403467980 PO_5049521105549035578460745 PO_5081500232284532530749964 PO_5238813668936944179986479 PO_5367291049295887970081446 PO_5455092516281194260066353 PO_5503043365025565775974378 PO_5597038727464112393746585 PO_5643481850210605562315804 PO_5758347009424046839746491 PO_5980279937648366348582604 PO_6103801861023092068943663 PO_6142585471616805099626846 PO_6155719823871994287797514 PO_6157007376115090554793462 PO_6468255374274153846750715 PO_6472083104444775296713449 PO_6478898659445919551150464 PO_6505986199174248346521520 PO_6552617570490604231084240 PO_6695907568095713446845056 PO_6804984928461587324541102 PO_6807291038594087567385179 PO_6842705381058143810811294 PO_6873149090592269151442780 PO_7153876275395777215446497 PO_7179865681754542386253372 PO_7203582580474990358403856 PO_7255138874521845783714399 PO_7544730573408168607120120 PO_7607478378802343697414318 PO_7687239715529483402982282 PO_7747009355882797719303725 PO_8010596450894570604985747 PO_8025385290799247152175093 PO_8048432132045508267290226 PO_8133190472824668944470181 PO_8213921933175604323498571 PO_8257521950788776752106839 PO_8364029961483855942915672 PO_8440913024076200420830441 PO_8704849521864044075322717 PO_8708634816481045965607308 PO_8916782132780593442830520 PO_8990620202912854148675560 PO_9405647457720345894503714 PO_9459015566108192533621052 PO_9560353960014729127942294 PO_9627789351311677925995124 PO_9722792217325047519694665 PO_9853737723473596793125271 PO_9983308670958723058390133
ColabFit ID	DS_3a5xucj4yqa8_0
Files	colabfitspec.json

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