QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format • 14 items • Updated
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_1001674792848951915125337 | 10016747928489519151253374340920210254134087923116448168587687088359752352915230473178901453047134265492477745837458655033764811585619733459796765936964707 | 2025-07-02T11:43:50 | DS_gn4qyaj4yn1x_0 | 1 | MOLPRO/MOLCAS | CCSD(T)/MRCI | -6,219.218946 | null | null | null | null | null | null | null | null | null | null | null | CO_1201200149661032471441480 | 1201200149661032471441480307084127087398779724890983925849752304652193219212194187478814062804861470114822557294951696356739174386580872756853694853742510 | 3522719796589379103083130443183619953558441108735116184027504384666151893859916771137096999864737773318986320191784163414885709606817543305442987039572822 | [
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PO_1001680343907845129364332 | 10016803439078451293643320074547531162216533309429643685919510359586175216867239151464900561931789249916274947024985347998479395136396347031794114233069451 | 2025-07-02T11:44:14 | DS_gn4qyaj4yn1x_0 | 1 | MOLPRO/MOLCAS | CCSD(T)/MRCI | -6,220.149215 | null | null | null | null | null | null | null | null | null | null | null | CO_6788519543823969235260630 | 6788519543823969235260630197904516060210761990493075468511073501720449645494687977922329721584926153050866813785442133267401642882004026019558382626559772 | 1674489533674810056961308171772957941519367968321805156292445548520007816519082515860396474608190021581932872121922075607826097453050111626002089134919580 | [
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PO_1001652232465590262421553 | 10016522324655902624215530072526834235907010722355762168041857234572703861047031886447095913908609631010871826999708912087684804992732732734277512841087575 | 2025-07-02T11:44:16 | DS_gn4qyaj4yn1x_0 | 1 | MOLPRO/MOLCAS | CCSD(T)/MRCI | -6,219.376135 | null | null | null | null | null | null | null | null | null | null | null | CO_1312617523284468008318608 | 13126175232844680083186085886865782627367346097827107695610313104492563727390423517499616856127006306550700601638003027597277926992847248248070351043920555 | 12730452317143928448573520953868712985484294085750719111741423084167740751664948312318437811359340781247942814155712469646068383270898017716002081793866493 | [
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PO_1001697711411071398583396 | 1001697711411071398583396753660588970407520034643256901236704221041414334092339516541122342783598859259814326782436595931060763447752200529608324620093165 | 2025-07-02T11:45:54 | DS_gn4qyaj4yn1x_0 | 1 | MOLPRO/MOLCAS | CCSD(T)/MRCI | -6,218.357604 | null | null | null | null | null | null | null | null | null | null | null | CO_9965853557861211435381201 | 9965853557861211435381201103714306804911866044604543123242701550777623218390746724414634366231094380618803961506847767646199357796575305061051774960339974 | 3676686707802058205709880358695660005041046378877051865393451281137699798902773566153438768059191903355934628356030606292634467464049582561576956573566645 | [
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End of preview. Expand in Data Studio
Cite this dataset
Kidwell, N. M., Li, H., Wang, X., Bowman, J. M., and Lester, M. I. QM-22 n-syn-CH3CHOO. ColabFit, 2025. https://doi.org/10.60732/4647e973
Cite this dataset
Kidwell, N. M., Li, H., Wang, X., Bowman, J. M., and Lester, M. I. QM-22 n-syn-CH3CHOO. ColabFit, 2025. https://doi.org/10.60732/4647e973This 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_gn4qyaj4yn1x_0
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Dataset Name
QM-22 n-syn-CH3CHOO
Description
The n-syn-CH3CHOO set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI 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
Nathanael M. Kidwell, Hongwei Li, Xiaohong Wang, Joel M. Bowman, Marsha I. Lester
Publication
https://doi.org/10.1038/nchem.2488
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
159474
Number of atoms
1275792
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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