QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format • 14 items • Updated
Datasets:
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000847063660865769696338 | 10008470636608657696963384608846955240006685712299229263888323217230370619266026276986558857610226327918260551258573750472266410800550192907871339457381475 | 2025-07-02T15:18:01 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,171.538041 | null | null | null | null | null | null | null | null | null | null | null | CO_5401182066335385931312985 | 5401182066335385931312985109493910765283371001028005781663236185329993566870790201029983767520730463076337907177463179266822604493920069627709428519064274 | 6636550998967304769641049188207717675163370808524163276093121012757173175320787196454028939685656341532702299503164947261012602846406667525880143602684264 | [
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"QM-22_Acetaldehyde_triplet_9729"
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PO_1000828430292383722774808 | 10008284302923837227748082119701848024965888896071604546935392469586781650715983804427542873005843105127884527829427362189910008936738084849805450091745766 | 2025-07-02T15:18:34 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,174.791152 | null | null | null | null | null | null | null | null | null | null | null | CO_1246949660463393174162030 | 12469496604633931741620303915722004248293009937371438105074536063254340749096920968455582620659726145320960981926293013887653987304821971877628921563701875 | 12209233223331867690294235396100468269963320376152107502366915442938130228522395145051190523309747258359724923386784620839480704997065781691269475044509507 | [
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[
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"QM-22_Acetaldehyde_triplet_13531"
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PO_1000899765486662032085580 | 10008997654866620320855801402665992798193419899757941946575961606694144572380256248078693878208207302242935143336540725223911460701345023555622500244365970 | 2025-07-02T15:18:34 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,170.451643 | null | null | null | null | null | null | null | null | null | null | null | CO_3365883656380356392255633 | 3365883656380356392255633693738837228214512424335802933132228834074648563962255125871962744042305453463319200476102007099649330998453351551987515468687135 | 12814511426256420536236626869690429276396004245944153740428697570609828044510605244456844354932472705754990543291253957047972447534302775816483412822621709 | [
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PO_1000840926851012870390989 | 10008409268510128703909892200955447329301048247819903497372902885584418569363127757384238370787754726072934603175484895142172539752428556466153710592664409 | 2025-07-02T15:18:55 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,173.938603 | null | null | null | null | null | null | null | null | null | null | null | CO_6797485937947746392343618 | 6797485937947746392343618475970152300028879732168760820306201456029054089892033946542349779833236050471628250928708872928284878494037814617284875615671097 | 9146387170505090389640212308632234579784699412656004638465665020628298588332899748826937017498380911623344596127768982332030500716153412945316195282804525 | [
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PO_1000871302054216259545029 | 100087130205421625954502951443349452951379776684506440175419850590885988180071593362967268286395410327969813896238258955912089160181551085365655264744294 | 2025-07-02T15:19:15 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,172.903293 | null | null | null | null | null | null | null | null | null | null | null | CO_9064527328144622567686823 | 9064527328144622567686823893368639986288582007373985051621573658761179900417967632833615332305889033179440459927135321557914753612392200083170877785291587 | 8121483065831156281180956334968469694980185615618185393058050812975964918581030050014911708410899531555422467932830271465315132906824935548681729515379458 | [
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[
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PO_1000995418586864727609009 | 10009954185868647276090097576142599269716895775136497830904947639587594958035127909073879123042915008331430460012559014455035687179162675768018846455387254 | 2025-07-02T15:18:34 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,171.132064 | null | null | null | null | null | null | null | null | null | null | null | CO_7729156597276481954743987 | 7729156597276481954743987317305328568949693169709558385344974534684933610830030731502644644552275341738441994947763383348749125927906993119472109515232466 | 6294522321803644159527752344223424203266763334945084022014470828822474327840036817450996903202618897704443475159978319934374816165980754494207796423669641 | [
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2.131... | [
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"QM-22_Acetaldehyde_triplet_15607"
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PO_1000916550743099198152483 | 1000916550743099198152483473129902816810319628418552830226530391821708123615377959306775287216363474121411692277667493719891675669106532721402797139360418 | 2025-07-02T15:18:58 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,172.606676 | null | null | null | null | null | null | null | null | null | null | null | CO_1032927115660161709018230 | 10329271156601617090182302355388193196742960346630953153951289658946630593398044892022722498578072859577569583418130814260975631471658992877890586397535755 | 2115510761774729832928329082080365856591580879535919238440182727298833947507233591252811580307936198767875489607918633353061776779639561717570280063583346 | [
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[
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PO_1000993826638349923229160 | 10009938266383499232291602028455908080729142493489350599108252336707379880399854533518694783165175997955449078388452485307146709566888898578548623591399529 | 2025-07-02T15:19:16 | DS_0baqiwozmy40_0 | 1 | MOLPRO | CCSD(T) | -4,174.53641 | null | null | null | null | null | null | null | null | null | null | null | CO_1290622548382788256869256 | 12906225483827882568692568669637131910705126289915466879896559754315728991225570372528037258870317124876000707887359804442801650654894411941679357562698969 | 1459320966762727125726898976199510322387499319461683057250818624764062450640133625301069518810406573349377462838700693246110685199568259234927839954406581 | [
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End of preview. Expand in Data Studio
Cite this dataset
Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. QM-22 Acetaldehyde triplet. ColabFit, 2025. https://doi.org/10.60732/d66c9888
Cite this dataset
Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. QM-22 Acetaldehyde triplet. ColabFit, 2025. https://doi.org/10.60732/d66c9888This 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_0baqiwozmy40_0
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Dataset Name
QM-22 Acetaldehyde triplet
Description
The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Dataset authors
Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Angelucci, Nadia Balucani, Francesca Leonori, Piergiorgio Casavecchia
Publication
https://doi.org/10.1021/acs.jctc.8b00298
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
51530
Number of atoms
360710
Elements included
C, H, 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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