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PO_1000030181972089219811215 | 10000301819720892198112150688687538125383744198157766323694420589751645301343741913202250828309187184186975178772340370594834553677357844527257725294369273 | 2025-04-16T16:46:17 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,791.310899 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1172216513078566291709396 | 11722165130785662917093967369327130873022880698774053476422842989511945396608973283399837548172607129878744028925951916069026240212357672196012913486823953 | 10144243325213020342621919411749810478772571015399127744733719510315640289560647924174928318641490080809686988141490237000433511692691320410815782013569776 | [
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PO_1000056744873266408754326 | 10000567448732664087543267115505456341623695210390922640288728430069162845312935009352326256927688671192312407513232843061574771983386569762691069954590468 | 2025-04-16T17:41:26 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,930.504842 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1550462706298388327247398 | 1550462706298388327247398988446188004133689795877337181701638027207593585229180051327771771537518570546814022105968722015850630572884154920086925756349440 | 1719721241080752131854356287456012520460372108950661669070435990464491971692156770908209121338515030493708396916521351218003442726755894533167464574906849 | [
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PO_1000095298726427163798765 | 10000952987264271637987653047358576732949436543897591924477728570963770880946892106569076203832038990980936072440110823737959064351706805208134898996734374 | 2025-04-16T16:42:47 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,964.255345 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8595704900439125340107837 | 8595704900439125340107837876512198454388844315985075687939273075184927934322420283298946330165131031691155906677298046796125146034511009276688017134451968 | 3826126013181893421688146611475525648847075682942690449734731085535339135493221623455474772315043076902105874999284534062107637121689098742198415806527194 | [
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PO_1000093456899381633031499 | 10000934568993816330314991420777424470733629988235415235853590001566603375265947184695545020469776482838706961451396480714242392058512496373884527372446004 | 2025-04-16T17:42:42 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -7,359.678432 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1247750566122501296469887 | 12477505661225012964698871481634764723043121101958318297794076552405510211675228387574541608342107692444460315252106650281922219712376771891750031312834678 | 2261873707280127828300964007597690098783381403091609584527226786516755405384352966876908938054956502836121888665334599152429808220363046855686719909083989 | [
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PO_1000090098024643790343771 | 10000900980246437903437714540050134572443730799217510634728072196151206627634741881874602204008093635771902524148703812428851990626549330054802627756671901 | 2025-04-16T18:54:05 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,389.215194 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7797098136974781017911430 | 7797098136974781017911430473471425865773511572020924597084874051735918502707326765937941247390443937042225863766940323416433143080493991821971707216119501 | 5282226558471343452601514736060165448205662764346405505901765292846455210021473575914017031099681269644204344306594529237076484137253862845885862378493416 | [
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PO_1000067500499362010942080 | 10000675004993620109420805535208876546681987914483458424348104694679426175182954594642945938897061731446409988847088516256282106380011476439199901114019967 | 2025-04-16T18:41:56 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -4,174.630555 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7935609114957295950235111 | 7935609114957295950235111516589735939392192102423111310285813479523644401886395056482832122188753463195336405480109298785603715654872788487966375833644373 | 8871319946348041133220137573401186981660238147531871298330381314869380316982673882367844854418027695931089318952296292178647847082235762768999637540465568 | [
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PO_1000016371049091980863173 | 10000163710490919808631732374414507635411409931095961664595654951034742981842934457967061715771857522283567652339154144052946863267553588945378150649908976 | 2025-04-16T20:24:25 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,806.287025 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2782749340744348960083708 | 2782749340744348960083708843395869754109879649269830254978803828771637545910337360725393763477371126773954566348303507555346377591147065472328488040032311 | 8333722579532934144993571808826227958604798691433231368805729684578685617532954227953082526379115034534071348692543128609252957942684535510682648408449577 | [
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End of preview. Expand in Data Studio
Cite this dataset
Smith, J. S., Isayev, O., and Roitberg, A. E. ANI-1. ColabFit, 2024. https://doi.org/10.60732/a57b3cb3
Cite this dataset
Smith, J. S., Isayev, O., and Roitberg, A. E. ANI-1. ColabFit, 2024. https://doi.org/10.60732/a57b3cb3This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_p4evspy1ntcs_0
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https://materials.colabfit.org
Dataset Name
ANI-1
Description
ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 heavy atoms, with atomic species limited to C, N and O. Configuration sets are included for standard and high energy (defined as energies greater than 275 kcal*mol-1 higher than the lowest energy conformer) conformations, and, within these, number of heavy atoms per molecule.
Dataset authors
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
Publication
https://doi.org/10.1038/sdata.2017.193
Original data link
https://doi.org/10.6084/m9.figshare.c.3846712.v1
License
CC-BY-4.0
Number of unique molecular configurations
24389594
Number of atoms
392138641
Elements included
C, H, N, O
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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