CGM-MLP -- ColabFit
Collection
Datasets from CGM-MLP in ColabFit format • 14 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_1002195861113101972263453 | 10021958611131019722634534682156866044957373225813356110946301737033645682915413091551540889788306738054579126407314393266490322511464562611859514193233854 | 2025-04-16T17:18:18 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,262.696143 | [
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"C_G_M_-_M_L_P_-_C_r_-_C_Training_Dataset_deposition__default_659"
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PO_1002353470055211044970771 | 10023534700552110449707716117576266408010889102084708799298112558970239126062424104147063792311432214562666725399640299552469878442693310981416721964493317 | 2025-04-16T16:08:23 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,474.315863 | [
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PO_4917466778445859946463438 | 4917466778445859946463438694662442398567766141340658866544326264138970634890104451901110852500380235307933322878415533549849262575705162982547326751512498 | 2025-04-16T17:45:47 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -1,905.329707 | [
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... | 216 | 2 | 3 | [
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PO_4916104933375365704360103 | 4916104933375365704360103730734392667670867087666175075688086740216816543519197482979130864659264736677883548669651417182393027852908635726984783474571475 | 2025-04-16T21:27:46 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,361.231475 | [
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5.2... | [
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... | 264 | 2 | 3 | [
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PO_4919518009385691648136954 | 4919518009385691648136954650156903639206661040671280149881856361692826723617093941192140631058233695139817584670563289416476614659289673386169386883399231 | 2025-04-16T21:52:07 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,670.808463 | [
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[
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5.0... | [
true,
true,
true
] | C15Cr192 | C5Cr64 | A64B5 | [
"C",
"Cr"
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0.07246376811594203,
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... | 207 | 2 | 3 | [
1,
1,
1
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"C_G_M_-_M_L_P_-_C_r_-_C_Training_Dataset_deposition__default_81"
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PO_4924399077743297192490121 | 4924399077743297192490121303355584895290822697664600405940556023086751481345353575092728302097255080449918506878894493619842361101942737042436744079514246 | 2025-04-16T16:06:23 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,151.685928 | [
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[
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[
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[
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] | true | null | null | null | null | null | 10.928536 | 1.441291 | null | CO_7294205486649134142950727 | 729420548664913414295072711916661469133948213358981611419742695388179068787431650139054933594381722442402886442517188747783738403460306340074308866816947 | 5499839983869474726978564464812348509746322195126850705584323081023909225587907716793902199355741557541980196344443408634004467451683279708642722329564261 | [
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[
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5.17106
... | [
true,
true,
true
] | C51Cr190 | C51Cr190 | A190B51 | [
"C",
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0.21161825726141079,
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... | 241 | 2 | 3 | [
1,
1,
1
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"C_G_M_-_M_L_P_-_C_r_-_C_Training_Dataset_deposition__default_532"
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PO_1002512779085557490651150 | 10025127790855574906511508503261718897144220431231444199886233584427959554190677671654829215431996369831528138568600923441224223015033182193914373309544104 | 2025-04-16T16:29:32 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,067.496722 | [
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[
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] | true | null | null | null | null | null | 11.844595 | 1.655481 | null | CO_2001537963132909685414573 | 2001537963132909685414573880922799480034010260166617478679456368340101768415741501931316066901824412186398097659788055615999719139315270102077722243121788 | 3679734517194931399169071738525143151102452450649692984026055843501790186781122377050816849618783919762843189868963727227166956384327755416292135422709451 | [
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[
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5.... | [
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true,
true
] | C40Cr192 | C5Cr24 | A24B5 | [
"C",
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0.1724137931034483,
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... | 232 | 2 | 3 | [
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PO_4939260283756126241428817 | 4939260283756126241428817460122256555449147528767193789424794949371510450525044100551671130743738075902447273373484552495853284305880596454012565224008976 | 2025-04-16T21:37:22 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,655.530789 | [
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] | true | null | null | null | null | null | 8.829977 | 1.84337 | null | CO_9262697248480648530276791 | 926269724848064853027679182539900261721379040314093342028106404804042560372934923845821600067926388590347999050608807863748416087189609248039486364311202 | 1165742108115951310374209447027373493948373416491003611939092389428226377380185197586803690233177494139125144227115525124551167759561698168810092040874715 | [
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[
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[
1.3311,
4.12186,
5.252... | [
true,
true,
true
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... | 294 | 2 | 3 | [
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PO_4939152454592074781213570 | 4939152454592074781213570005592321394205461137992300857306857695022063847793458942198631375635885005512669447706091563589293299865915571267028746445409986 | 2025-04-16T15:42:59 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -2,437.820972 | [
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[
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[
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[
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] | true | null | null | null | null | null | 13.620611 | 1.912137 | null | CO_1317136759934862678375041 | 13171367599348626783750410720127271075977739498546824026875201561335297494358650082777572342863766475726382674196749622989735037680074050820019718175664552 | 7027581910515702662299596007055429142176858887777163868033519168019295201633462931174011681464752750921732158345873934508676402174811964465430735705376133 | [
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[
1.64172,
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5.... | [
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true,
true
] | C79Cr192 | C79Cr192 | A192B79 | [
"C",
"Cr"
] | [
0.2915129151291513,
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... | 271 | 2 | 3 | [
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PO_4930781756774819381449866 | 4930781756774819381449866078303559559929437318764256378328764341164646473599717355289198224803899200324816575254157280194070418777741577160450772009901173 | 2025-04-16T15:42:26 | DS_392q5d027yja_0 | 1 | CP2K | DFT-PBE+D3 | -1,921.572884 | [
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[
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[
1.60886,
4.09407,
5.17658... | [
true,
true,
true
] | C26Cr192 | C13Cr96 | A96B13 | [
"C",
"Cr"
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... | 218 | 2 | 3 | [
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Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Cr-C deposition. ColabFit, 2024. https://doi.org/10.60732/e25bae2e
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Cr-C deposition. ColabFit, 2024. https://doi.org/10.60732/e25bae2eThis 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_392q5d027yja_0
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Dataset Name
CGM-MLP natcomm2023 Cr-C deposition
Description
Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces.
Dataset authors
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li
Publication
https://doi.org/10.1038/s41467-023-44525-z
Original data link
https://github.com/sjtudizhang/CGM-MLP
License
MIT
Number of unique molecular configurations
1192
Number of atoms
298114
Elements included
C, Cr
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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