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[
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PO_4914828031943424275123037 | 4914828031943424275123037222065601015377779287491976213081786969877211567815907724217485181189231789449647991850926639394851764023264026464231712034430663 | 2025-04-16T21:27:46 | DS_14m394gnh3ae_0 | 1 | VASP | SCAN | -239.246059 | [
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1.... | [
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PO_4924931981253364482819422 | 4924931981253364482819422700672504781592658932067802696752895539621620108363168245277776911890203991603598986368730274255922098767547491195971839755970126 | 2025-04-16T16:08:14 | DS_14m394gnh3ae_0 | 1 | VASP | SCAN | -94.807716 | [
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3.... | [
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true
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PO_4924700293892368305814447 | 4924700293892368305814447087573947631745360646404053280134380797342855165087820506516621883779393441238243768281372622162413751354151492182474861004357641 | 2025-04-16T17:47:31 | DS_14m394gnh3ae_0 | 1 | VASP | SCAN | -1,129.482526 | [
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[
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[
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... | [
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true,
true
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8... | 108 | 2 | 3 | [
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PO_4928588353625647310463213 | 492858835362564731046321365246693644586045276275744791732215808103347768554261566079701573782537368145457513247292902755266590224308453077802710572386567 | 2025-04-16T16:56:48 | DS_14m394gnh3ae_0 | 1 | VASP | SCAN | -1,925.987739 | [
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[
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[
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true,
true
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8... | 192 | 2 | 3 | [
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] | null | data/MD/0261/MD_3089163706126694269530261.json | null | null | null | {"input": {"encut": {"value": 900, "unit": "eV"}, "kspacing": {"value": 0.23, "unit": "Ang^-1"}}, "hash": "3089163706126694269530261456384610382333165874591082773977310238031653709639302470466846107740770205842016783942177676601476721504491658660318417020550833", "id": "MD_3089163706126694269530261"} |
PO_4938011871595920810653618 | 4938011871595920810653618632718526418128589229753861108403679132941635101811900578984416763850177321617525356573480329119321892595674241249342680172780559 | 2025-04-16T17:12:08 | DS_14m394gnh3ae_0 | 1 | VASP | SCAN | -1,932.150521 | [
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14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | 3 | [
1,
1,
1
] | [
"bulk_cryst__moganite__534"
] | null | data/MD/0261/MD_3089163706126694269530261.json | null | null | null | {"input": {"encut": {"value": 900, "unit": "eV"}, "kspacing": {"value": 0.23, "unit": "Ang^-1"}}, "hash": "3089163706126694269530261456384610382333165874591082773977310238031653709639302470466846107740770205842016783942177676601476721504491658660318417020550833", "id": "MD_3089163706126694269530261"} |
PO_1005523422686943114259472 | 10055234226869431142594727507801078934487766731300493185089139646374007708387266132970198278768987972308749086388943596807654636677180532581508317251289995 | 2025-04-16T16:57:01 | DS_14m394gnh3ae_0 | 1 | VASP | SCAN | -94.707026 | [
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[
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] | false | null | null | null | null | null | 2.319543 | 1.243159 | null | CO_7776344116928568924281197 | 7776344116928568924281197024425999751762756218668480568812867566011365999600152883670849288691468124327615186734660517075245166265704973612813910596853568 | 9535247229126575662382748238717796565159543994912485286307375846197369935658921110730538511450927246982231503854484178772197226310864071235732233527396638 | [
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[
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3.6... | [
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true,
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0.6666666666666666,
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8,
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8,
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14,
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1,
1,
1
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End of preview. Expand in Data Studio
Cite this dataset
Erhard, L. C., Rohrer, J., Albe, K., and Deringer, V. L. Silica NPJCM 2022. ColabFit, 2023. https://doi.org/10.60732/c2bee5fa
Cite this dataset
Erhard, L. C., Rohrer, J., Albe, K., and Deringer, V. L. Silica NPJCM 2022. ColabFit, 2023. https://doi.org/10.60732/c2bee5faThis 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_14m394gnh3ae_0
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Dataset Name
Silica NPJCM 2022
Description
This dataset was created for the purpose of training an MLIP for silica (SiO2). For initial DFT computations, GPAW (in combination with ASE) was used with LDA, PBE and PBEsol functionals; and VASP with the SCAN functional. All calculations used the projector augmented-wave method. After comparison, it was found that SCAN performed best, and all values were recalculated using SCAN. An energy cut-off of 900 eV and a k-spacing of 0.23 Å-1 were used.
Dataset authors
Linus C. Erhard, Jochen Rohrer, Karsten Albe, Volker L. Deringer
Publication
https://doi.org/10.1038/s41524-022-00768-w
Original data link
https://doi.org/10.5281/zenodo.6353683
License
CC-BY-4.0
Number of unique molecular configurations
3074
Number of atoms
268118
Elements included
O, Si
Properties included
energy, atomic forces, cauchy stress
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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