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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1003158643466897491506323 | 10031586434668974915063237600297066781016977374435489956480920171974216102612590369995294223738501023618858768635271432659342335520553460184480489544486638 | 2025-07-01T15:28:38 | DS_24d0nebgteu4_0 | 1 | Molpro | DFT-B3LYP | -6,758.555926 | [
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PO_1000244952266072152072202 | 10002449522660721520722026926024060224893236697732220100486853033432323782852593141170882020656402801461199154171787086149742528932738361242095878024565960 | 2025-07-01T15:28:37 | DS_24d0nebgteu4_0 | 1 | Molpro | DFT-B3LYP | -6,755.360011 | [
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End of preview. Expand in Data Studio
Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 N-methyl acetamide. ColabFit, 2025. https://doi.org/10.60732/89997b6f
Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 N-methyl acetamide. ColabFit, 2025. https://doi.org/10.60732/89997b6fThis 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_24d0nebgteu4_0
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Dataset Name
QM-22 N-methyl acetamide
Description
The N-methyl acetamide set of the QM-22 datasets. 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
Apurba Nandi, Chen Qu, Joel M. Bowman
Publication
https://doi.org/10.1063/1.5119348
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
6607
Number of atoms
79284
Elements included
C, H, N, O
Properties included
energy, atomic forces
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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