Chig-AIMD -- ColabFit
Collection
Datasets from Chignolin-Ab Initio Molecular Dynamics in ColabFit format • 6 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_1000038172802828970791571 | 10000381728028289707915718698076159907176547523165482315170276453110647853016745473160635336275610734319761066602064644050999781239784621600524658467024515 | 2025-04-16T21:09:01 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,762.405487 | [
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PO_1000002412518388478844123 | 10000024125183884788441239442696717161823756978350867114913084802204145804045802692469768630939125831170627036032890888475487351857862298136516884802161246 | 2025-04-16T16:00:34 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,765.175366 | [
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PO_1000074763305174837356226 | 10000747633051748373562265838212538999327145999545922692662614212613856397379911747194460942433516643635630058033934811193420187707613326825175661340094114 | 2025-04-16T15:45:08 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,766.360646 | [
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PO_1000059867021565251509313 | 10000598670215652515093134209352991212476959759082921189103374717068793873142797412781350112432912154655408405790858178944706331254635490069885056016589081 | 2025-04-16T16:48:35 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,760.014811 | [
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PO_1000066849488372657538410 | 10000668494883726575384105463320371604742485802953433574198769215915768074498533631464250734158984429850437342134632282556503540440954889039285371706103411 | 2025-04-16T15:45:08 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,765.177165 | [
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PO_1000084857762653591704037 | 10000848577626535917040377860049794353974880829361535276029059566032392878591158862417572840398799474094612799684334944444190848831994227190893386860323221 | 2025-04-16T20:04:53 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,767.452193 | [
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PO_1000044913686049092333005 | 10000449136860490923330051472144601299454051238529671492499811880715805254910813380549938109301094074978752593473494267297454513564782738652471491521322377 | 2025-04-16T21:04:12 | DS_u0ggh1iie0uc_0 | 1 | ORCA 4.2.1 | DFT-M06-2X | -122,766.382823 | [
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End of preview. Expand in Data Studio
Cite this dataset
Wang, T., He, X., Li, M., Shao, B., and Liu, T. Chig-AIMD random val. ColabFit, 2023. https://doi.org/10.60732/28c9171d
Cite this dataset
Wang, T., He, X., Li, M., Shao, B., and Liu, T. Chig-AIMD random val. ColabFit, 2023. https://doi.org/10.60732/28c9171dThis 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_u0ggh1iie0uc_0
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Dataset Name
Chig-AIMD random val
Description
Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
Dataset authors
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu
Publication
https://doi.org/10.6084/m9.figshare.22786730.v4
Original data link
https://doi.org/10.1038/s41597-023-02465-9
License
CC-BY-4.0
Number of unique molecular configurations
198985
Number of atoms
33031510
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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