COMP6v2 -- ColabFit
Collection
Datasets from COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 -- ColabFit format • 4 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_1000058120720908270509367 | 10000581207209082705093671222020589349830453434419588021177189957892971156501588602969170690926055794575426182275119940130717503948599955330912020042370636 | 2025-04-16T17:58:24 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -20,765.971931 | [
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PO_1000095685466947187328826 | 10000956854669471873288263849108941046461655372609404731317984703408622146177499202745531476865868366510364856522580649781158642843212074446659258327245066 | 2025-04-16T17:06:11 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -26,307.686939 | [
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PO_1000069107813593436682714 | 10000691078135934366827148409168149538304663091621872925280143018164331522158854733408503705320502131770547568966362637731594389115160850624081104739284220 | 2025-04-16T18:32:29 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -17,635.150075 | [
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PO_1000002713093242643197785 | 10000027130932426431977855080283270106985908721335091499935892230426734024886205006116100246583435002689543056747829389068752083621414261972851723896170031 | 2025-04-17T18:48:22 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -19,741.55538 | [
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PO_1000089432899133235443335 | 10000894328991332354433350275272130285825609466483265484013488056200935969647723154709454279164603761059294840453723811826894220692386409291362489268631648 | 2025-04-16T20:47:45 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -13,380.190455 | [
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PO_1000080687892758793485630 | 10000806878927587934856309879207778435799560641082477718723387155948217689385591642006374609065306046917909309207262100868155031832438952531388008682897143 | 2025-04-16T18:47:56 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -21,559.894668 | [
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End of preview. Expand in Data Studio
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-B973c-def2mTZVP. ColabFit, 2024. https://doi.org/10.60732/2228cf4a
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-B973c-def2mTZVP. ColabFit, 2024. https://doi.org/10.60732/2228cf4aThis 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_0dbwoxq96gga_0
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Dataset Name
COMP6v2-B973c-def2mTZVP
Description
COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 benchmark found in the following repository: https://github.com/isayev/COMP6. COMP6v2 is a data set of density functional properties for molecules containing H, C, N, O, S, F, and Cl. It is available at the following levels of theory: wB97X/631Gd (data used to train model in the ANI-2x paper); wB97MD3BJ/def2TZVPP; wB97MV/def2TZVPP; B973c/def2mTZVP. The 6 subsets from COMP6 (ANI-MD, DrugBank, GDB07to09, GDB10to13 Tripeptides, and s66x8) are contained in each of the COMP6v2 datasets corresponding to the above levels of theory.
Dataset authors
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adrian Roitberg, Olexandr Isayev, Ignacio Pickering, Christian Devereux, Kipton Barros
Publication
https://doi.org/10.1021/acs.jctc.0c00121
Original data link
https://doi.org/10.5281/zenodo.10126157
License
CC-BY-4.0
Number of unique molecular configurations
156317
Number of atoms
3785763
Elements included
C, Cl, F, H, N, O, S
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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