DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format • 18 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_4912493780877730121538583 | 4912493780877730121538583087189630817901197339073729797638582048555035037204998460712420091191447420047889258330005822035704947190647484268372523447870770 | 2025-04-16T16:33:01 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.073983 | [
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[
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... | [] | null | null | null | null | null | null | 4.865351 | 2.549425 | null | CO_1326067994964861996302469 | 13260679949648619963024693753637293437177822784441464436873300933646656993095519675779318132687562398012069627514375577740017255061041227013860736901634995 | 4163628052714903559541899517500956483619049519639692302358823610931363253520648696008558508036932181546537297575610320921593756934344799512005880580009920 | [
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"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
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PO_1012269063898526948748097 | 10122690638985269487480979391412388560925307108660469456441965121281867660784919958106568032825550685227970821245111400176557244111075762093066457209064221 | 2025-04-16T17:06:23 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,626.738613 | [
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2.41109... | [] | null | null | null | null | null | null | 9.094776 | 4.005669 | null | CO_1382005663669797711699712 | 1382005663669797711699712990896118117940062342990674728517972741158595447074582122040940638462670935087234187960476712648704057922402930907488997271302646 | 9897233497826511886593083200393153874369444769851236469827774341454523419827661533404726310857117492842093161911612303733402994296094578910402877455280843 | [
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PO_1011313188628377158072735 | 10113131886283771580727358007489164696951090664215979930308532876683239088557404567453112503718988863427830740760829640300424192918534181940020270165001038 | 2025-04-16T15:41:55 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -25,256.059488 | [
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0.7862... | [] | null | null | null | null | null | null | 7.371256 | 2.735848 | null | CO_1248729511830506065773882 | 12487295118305060657738829612051922687071466106583837857856503081472094310721545609283213439718616135725182266189284522421375275718029544989030172524764838 | 5749258447848845465244502352557162749179493266556708025740422918480852467197111820133609535099145056515792595287955202179598195374569566691066054463383456 | [
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"benzene_val_QE_PBE_TS",
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PO_1053608412975561145445130 | 10536084129755611454451302938603798164317496673363406085914059326947964751004652849874570229103327452158281016124459830609167952081457987627046599062630101 | 2025-04-16T20:52:54 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,627.504535 | [
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1.398719... | [] | null | null | null | null | null | null | 8.522177 | 2.963554 | null | CO_2616605962061989021924804 | 2616605962061989021924804778243152168425885503470076902821517352716753257431743232431160446250298034429399576847784688114809682301872720385829602473500280 | 9047327498864704610414436815924610185870835581686171965273605779129390611211421953813765188111447868570186954171962283084331730532894973192377667673711855 | [
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] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_4610106310648134559127088 | 4610106310648134559127088951015577039390143634128006970176126015521750172623363057091120891054403930666283112365242569995026053480001252274611038024352699 | 2025-04-16T21:51:46 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.408579 | [
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... | [] | null | null | null | null | null | null | 4.325013 | 2.38967 | null | CO_1127594596155994225759176 | 11275945961559942257591768720846059703033401986050970138905315966490623152822521678892133255083962818640131629950246147526926801557366114876320684349770635 | 6509696466083935016378034393315463238467226060252356159362986332386004761375511603576099076690611262347350219559021327797630114571959302366607452617025268 | [
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2.73949... | [
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PO_1060637154101457605567602 | 10606371541014576055676026282597325078197335453271077036883741631118072028267374064154025679838487088181667328116926568972177384363964805636637487066531101 | 2025-04-16T19:03:57 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,627.749693 | [
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0.3210... | [] | null | null | null | null | null | null | 5.714386 | 2.773105 | null | CO_2103803249730290272009749 | 2103803249730290272009749209559287807390254902822144971704818773205135726620744617247598084395451312443923762142953430559168442901150667285706361998173287 | 12637415921552589762143565437636314713723184670871630589508913183986678826061633710838551126327437959670070036286424222970905540103516221311935356967660811 | [
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"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4706621373683511708188496 | 4706621373683511708188496124947490734261333520293256450907185623140308151843203857164752115426308593267743490733091386028537126051832020367305110117453714 | 2025-04-17T18:06:06 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.884611 | [
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0.046... | [] | null | null | null | null | null | null | 3.714507 | 1.965949 | null | CO_1177470135928110113793779 | 11774701359281101137937792454650518082422565842222173645877002831685964386916547427979871427912993781190482444274635950752956645943716228012700361988463619 | 6829814676040256174884218025421305484321447101750153779250217606625035795790113896711712529750485413577381714691417773447190979519103418828094943810129453 | [
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1,
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] | [
"benzene_val_QE_PBE_TS",
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[
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[
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[
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0.755929... | [] | null | null | null | null | null | null | 5.574166 | 2.664662 | null | CO_7402013713642511178102934 | 7402013713642511178102934499573955900661696104239790287294625238590972510968244931691881624196477022920463216281036878597914938659766768458937091033854002 | 4323343706367576457203827869672223336992551135821197546466237026448026012963362699566539267056533306375810331269103197748137143941519547646689004510980959 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.18366,
2.21804,
0.175465
],
[
3.0927,
3.98791,
5.93739
],
[
0.597856,
5.78436,
2.89375
],
[
2.86558,
0.871286,
3.02155
],
[
0.191744,
2.33972,
1.13502
],
[
4.17886,
4.0411,
4.98897
],
[
1.54648,
5.74482,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
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Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD benzene validation. ColabFit, 2023. https://doi.org/10.60732/eb286cb6
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD benzene validation. ColabFit, 2023. https://doi.org/10.60732/eb286cb6This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
DFT polymorphs PNAS 2022 PBE0 MBD benzene validation
Description
Benzene validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
200
Number of atoms
6072
Elements included
C, H
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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Size of downloaded dataset files:
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Size of the auto-converted Parquet files:
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Number of rows:
201