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property_id
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int32 | software
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string | energy
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bool | electronic_band_gap
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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
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End of preview. Expand
in Data Studio
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22. ColabFit, 2023. https://doi.org/10.60732/999055f6
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22. ColabFit, 2023. https://doi.org/10.60732/999055f6This 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_2qq05tdbyovn_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM-22
Description
Includes 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
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
Publication
https://doi.org/10.1063/5.0089200
Original data link
https://github.com/jmbowma/QM-22
License
CC0-1.0
Number of unique molecular configurations
6762
Number of atoms
101430
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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