Datasets:
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_1000044588070106210455673 | 10000445880701062104556734685027175902529609322463846647574110369600608783990171074879181628467862341991107764230633621663380874434787872033425208846049827 | 2025-04-16T17:08:25 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -15.87198 | [
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PO_1000036748884167246690325 | 10000367488841672466903258931526922407575887043583846352153071986100737707032840996213875978988233731161016099986001348231393559542949010079356385549924854 | 2025-04-16T21:43:16 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -15.989859 | [
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PO_1000057985879187778016943 | 10000579858791877780169431801368985202904267487113890110707521232082297454701940884870208102078178835587555324786268228321408223943087079436125268454199602 | 2025-04-16T21:37:22 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -16.161253 | [
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PO_1000082697740652125517763 | 10000826977406521255177630968449554784285171144709390190490791505030261145501770405397929222449537763333766807373324977156503215451545638122536140229931471 | 2025-04-16T20:35:24 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -16.099781 | [
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PO_1000072952073181997102689 | 10000729520731819971026898181930060902231845576378399422849969940839420017254411413155156569798630106090523376193491939576579074051606729140755448688041787 | 2025-04-16T15:45:17 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -16.166464 | [
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PO_1000020328344294457846659 | 1000020328344294457846659864908973472683201409328472644463688052957619524189459457255190229052602972790612050580285014438945473558888762894210230333241241 | 2025-04-16T19:00:56 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -16.216982 | [
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] | [] | data/MD/2001/MD_1001683390761028906272001.json | data/MD/3496/MD_9980018739498637951743496.json | null | {"energy-perturbation": "10-6 eV", "force-gaussian-noise": "0", "hash": "9980018739498637951743496196733441942437560345846639625363287187992418460459266370011364490553029046664523602046766279147419367072610593236890746368701225", "id": "MD_9980018739498637951743496"} | {"charge": 0.0, "dipole_moment": [0.0, 0.0, 0.0], "input": {"basis-set": "aug-cc-pVTZ"}, "keys": {"atomic-forces": "F", "energy": "E"}, "hash": "10016833907610289062720016177937705262252223522774552534741755970424517810413222795216377203884204361007568076121032446017420387550920997805661383129449215", "id": "MD_1001683... |
PO_4919488906976343650661404 | 4919488906976343650661404161299092883120415023899913340180132661770522480842001394734510085207828139030199836788182340192594335570050188967041910145703576 | 2025-04-16T17:38:30 | DS_pms72aqfzc4v_0 | 1 | Gaussian 09 | MP2 | -16.173941 | [
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false,
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"C",
"H",
"O"
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0.5,
0.25
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8,
1,
1
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"ch2o_3601-RKHS-gaussian-noise-force-SD-10-7__index_2827"
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End of preview. Expand in Data Studio
Cite this dataset
Goswami, S., Käser, S., Bemish, R. J., and Meuwly, M. aleatoric epistemic error AIC2023. ColabFit, 2024. https://doi.org/10.60732/76701b84
Cite this dataset
Goswami, S., Käser, S., Bemish, R. J., and Meuwly, M. aleatoric epistemic error AIC2023. ColabFit, 2024. https://doi.org/10.60732/76701b84This 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_pms72aqfzc4v_0
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Dataset Name
aleatoric epistemic error AIC2023
Description
Dataset for H2CO, with and without added noise for testing the effects of noise on quality of fit. Configurations sets are included for clean energy values with different levels of gaussian noise added to atomic forces (including a set with no noise added), and energies perturbed at different levels (including a set with no perturbation). Configuration sets correspond to individual files found at the data link.
Dataset authors
Sugata Goswami, Silvan Käser, Raymond J. Bemish, Markus Meuwly
Publication
https://doi.org/10.1016/j.aichem.2023.100033
Original data link
https://github.com/MMunibas/noise
License
CC-BY-NC-ND-4.0
Number of unique molecular configurations
28808
Number of atoms
115232
Elements included
C, H, 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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