100+ datasets found
  1. Z

    ab initio REPEAT Charge MOF Database (ARC-MOF)

    • data.niaid.nih.gov
    • zenodo.org
    Updated Oct 12, 2024
    + more versions
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    Maley, Stephen (2024). ab initio REPEAT Charge MOF Database (ARC-MOF) [Dataset]. https://data.niaid.nih.gov/resources?id=zenodo_6908727
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    Dataset updated
    Oct 12, 2024
    Dataset provided by
    Woo, Tom K.
    Gibaldi, Marco
    Maley, Stephen
    Burner, Jake
    Boyd, Peter G.
    Mirmiran, Adam
    Luo, Jun
    Kwon, Ohmin
    White, Andrew
    Simrod, Scott
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    This is a database of ~280,000 MOFs which have been either experimentally characterized or computationally generated, spanning all publicly available MOF databases. DFT-derived REPEAT charges, adsorption data, and various descriptors are available for all MOFs.

    all_structures_1.tar.gz and all_structures_2.tar.gz – these are the cif files that were considered to compose the “entire known design space” of MOFs, with any bad structures removed (split into two separate tarballs since it is a lot of data).

    ARCMOF_20220610.tar.gz – these are all of the cif files with REPEAT charges composing ARC-MOF.

    flig-clusters.csv, func-clusters.csv, geo-clusters.csv, mc-clusters.csv – Each file indicates for each MOF which cluster it belongs to, and whether the MOF is present in ARC-MOF. This is done for each "type" of MOF chemistry and for the geometric properties. Clusters with a negative value indicate the MOF does not belong to any cluster (i.e., it is assumed to be "unique").

    all_topology_lists.csv – a csv file containing the topology reported by the filename of applicable structures, and the topology reported by CrystalNets.jl

    ML_test_set.tar.gz – these are the cif files (with REPEAT charges) of the MOFs in the diverse-mc subset, but missing from ARC-MOF (for the purposes of a ML test set for the prediction of metal charges).

    geometric_properties.csv – a csv file containing geometric descriptors computed for this study for all MOFs. The csv file also indicates which MOFs are present in ARC-MOF, and the order in which they were chosen for the farthest point sampling (up to 100K MOFs).

    RACs.csv – See geometric_properties.csv description. Same type of file, but with the RAC descriptors.

    RDFs.csv – The RDFs for each MOF, using several atomic properties. Some atomic properties are not available for all elements. In the cases where the atomic property is not available for a particular structure, no value is assigned.

    methane.csv, methane_purification-CH4.csv, methane_purification_CO2.csv, post_comb_vsa-CO2.csv, post_comb_vsa-N2.csv, pre_comb_4040-CO2.csv, pre_comb_4040-H2.csv, landfill-CH4.csv, landfill-CO2.csv – these are csv files of the raw uptake data and various temperature, pressure conditions (with standard deviations) for each gas separation process specified in the file overall_process.csv.

    overall_process.csv – This is a csv file of the adsorption properties of the MOFs. Particularly, the csv files contain the working capacity (mmol/g_working_capacity) and selectivity of each MOF for each of the five process conditions.

    mc-diverse-set.csv, func-diverse-set.csv – csv files containing which MOFs are present in each diverse set (from farthest point sampling of the MOFs based on either their functional group chemistry or metal chemistry). The file indicates which MOFs are present in ARC-MOF and which are not.

    Version history of repository:

    v2 -- added file: "all_topology_lists.csv"

    v3 -- added file: "ML_test_set.tar.gz"

    v4 -- replaced file: "ML_test_set.tar.gz". Originally incorrect repository of cifs

    v5 -- A slightly updated version of ARC-MOF has been provided. Some MOFs were removed from ARC-MOF due to structural errors. Some MOFs in ARC-MOF containing Sm were updated, as they had incorrectly assigned charges. Additional MOFs from all_structures containing Sm were added to ARC-MOF.

    v6 -- Updated version of ARC-MOF. Removed of all m29 structures from the Boyd-Woo database, since the inorganic SBU is not known to exist.

  2. d

    Data from: An ab initio electronic transport database for inorganic...

    • datadryad.org
    • data.niaid.nih.gov
    zip
    Updated Jun 13, 2018
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    Francesco Ricci; Wei Chen; Umut Aydemir; Jeffrey Snyder; Gian-Marco Rignanese; Anubhav Jain; Geoffroy Hautier (2018). An ab initio electronic transport database for inorganic materials [Dataset]. http://doi.org/10.5061/dryad.gn001
    Explore at:
    zipAvailable download formats
    Dataset updated
    Jun 13, 2018
    Dataset provided by
    Dryad
    Authors
    Francesco Ricci; Wei Chen; Umut Aydemir; Jeffrey Snyder; Gian-Marco Rignanese; Anubhav Jain; Geoffroy Hautier
    Time period covered
    2018
    Description

    Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

  3. Data from: The ab initio amorphous materials database: Empowering machine...

    • osti.gov
    Updated Jan 17, 2024
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    Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) (2024). The ab initio amorphous materials database: Empowering machine learning to decode diffusivity [Dataset]. http://doi.org/10.17188/mpcontribs/2281590
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    Dataset updated
    Jan 17, 2024
    Dataset provided by
    Department of Energy Basic Energy Sciences Programhttp://science.energy.gov/user-facilities/basic-energy-sciences/
    Office of Sciencehttp://www.er.doe.gov/
    Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
    Description

    Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex- ploration and design of amorphous materials is hampered by the absence of a com- prehensive database covering a broad chemical space. In this work, we present the largest computed amorphous materials database to date, generated from sys- tematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductiv- ity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching amorphous materials provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in uni- versal machine learning potentials, impacting design beyond that of non-crystalline materials.

  4. n

    Alberta Diabetes Institute IsletCore database

    • neuinfo.org
    Updated Jan 29, 2022
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    (2022). Alberta Diabetes Institute IsletCore database [Dataset]. http://identifiers.org/RRID:SCR_018566
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    Dataset updated
    Jan 29, 2022
    Description

    Collection of data from all pancreatic islet isolations.

  5. NIST Computational Chemistry Comparison and Benchmark Database - SRD 101

    • catalog.data.gov
    • data.amerigeoss.org
    • +1more
    Updated Jul 29, 2022
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    National Institute of Standards and Technology (2022). NIST Computational Chemistry Comparison and Benchmark Database - SRD 101 [Dataset]. https://catalog.data.gov/dataset/nist-computational-chemistry-comparison-and-benchmark-database-srd-101-e19c1
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    Dataset updated
    Jul 29, 2022
    Dataset provided by
    National Institute of Standards and Technologyhttp://www.nist.gov/
    Description

    The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data files linked to this record are a subset of the experimental data present in the CCCBDB.

  6. f

    Data from: Ab Initio Design of Potent Anti-MRSA Peptides Based on Database...

    • figshare.com
    txt
    Updated May 30, 2023
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    Biswajit Mishra; Guangshun Wang (2023). Ab Initio Design of Potent Anti-MRSA Peptides Based on Database Filtering Technology [Dataset]. http://doi.org/10.1021/ja305644e.s002
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    txtAvailable download formats
    Dataset updated
    May 30, 2023
    Dataset provided by
    ACS Publications
    Authors
    Biswajit Mishra; Guangshun Wang
    License

    Attribution-NonCommercial 4.0 (CC BY-NC 4.0)https://creativecommons.org/licenses/by-nc/4.0/
    License information was derived automatically

    Description

    To meet the challenge of antibiotic resistance worldwide, a new generation of antimicrobials must be developed. This communication demonstrates ab initio design of potent peptides against methicillin-resistant Staphylococcus aureus (MRSA). Our idea is that the peptide is very likely to be active when the most probable parameters are utilized in each step of the design. We derived the most probable parameters (e.g., amino acid composition, peptide hydrophobic content, and net charge) from the antimicrobial peptide database by developing a database filtering technology (DFT). Different from classic cationic antimicrobial peptides usually with high cationicity, DFTamP1, the first anti-MRSA peptide designed using this technology, is a short peptide with high hydrophobicity but low cationicity. Such a molecular design made the peptide highly potent. Indeed, the peptide caused bacterial surface damage and killed community-associated MRSA USA300 in 60 min. Structural determination of DFTamP1 by NMR spectroscopy revealed a broad hydrophobic surface, providing a basis for its potency against MRSA known to deploy positively charged moieties on the surface as a mechanism for resistance. Our ab initio design combined with database screening led to yet another peptide with enhanced potency. Because of the simple composition, short length, stability to proteases, and membrane targeting, the designed peptides are attractive leads for developing novel anti-MRSA therapeutics. Our database-derived design concept can be applied to the design of peptide mimicries to combat MRSA as well.

  7. Nordreg AB Whois Database | Whois Data Center

    • whoisdatacenter.com
    csv
    Updated Apr 8, 2021
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    AllHeart Web Inc (2021). Nordreg AB Whois Database | Whois Data Center [Dataset]. https://whoisdatacenter.com/registrar/638/
    Explore at:
    csvAvailable download formats
    Dataset updated
    Apr 8, 2021
    Dataset provided by
    AllHeart Web
    Authors
    AllHeart Web Inc
    License

    https://whoisdatacenter.com/terms-of-use/https://whoisdatacenter.com/terms-of-use/

    Time period covered
    Jul 3, 2025 - Dec 31, 2025
    Description

    Nordreg AB Whois Database, discover comprehensive ownership details, registration dates, and more for Nordreg AB with Whois Data Center.

  8. G

    Alberta and Minnesota antineoplastic drug surveillance database

    • open.canada.ca
    • open.alberta.ca
    • +1more
    html, xlsx
    Updated Jul 24, 2024
    + more versions
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    Government of Alberta (2024). Alberta and Minnesota antineoplastic drug surveillance database [Dataset]. https://open.canada.ca/data/dataset/caea54f2-ca26-4759-9783-5762664309dc
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    html, xlsxAvailable download formats
    Dataset updated
    Jul 24, 2024
    Dataset provided by
    Government of Alberta
    License

    Open Government Licence - Canada 2.0https://open.canada.ca/en/open-government-licence-canada
    License information was derived automatically

    Area covered
    Minnesota, Alberta
    Description

    Contains measurement observations and supplementary data of antineoplastic drug contamination at nine cancer care sites in Alberta and Minnesota for the years 2018 and 2019. Data was collected in support of a study investigating exposure of healthcare workers to antineoplastic drugs, which can present an occupational health hazard.

  9. AB RIKTAD Whois Database | Whois Data Center

    • whoisdatacenter.com
    csv
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    AllHeart Web Inc, AB RIKTAD Whois Database | Whois Data Center [Dataset]. https://whoisdatacenter.com/registrar/1435/
    Explore at:
    csvAvailable download formats
    Dataset provided by
    AllHeart Web
    Authors
    AllHeart Web Inc
    License

    https://whoisdatacenter.com/terms-of-use/https://whoisdatacenter.com/terms-of-use/

    Time period covered
    Jul 5, 2025 - Dec 31, 2025
    Description

    AB RIKTAD Whois Database, discover comprehensive ownership details, registration dates, and more for AB RIKTAD with Whois Data Center.

  10. AB NameISP Whois Database | Whois Data Center

    • whoisdatacenter.com
    csv
    Updated Jun 5, 2021
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    AllHeart Web Inc (2021). AB NameISP Whois Database | Whois Data Center [Dataset]. https://whoisdatacenter.com/registrar/1371/
    Explore at:
    csvAvailable download formats
    Dataset updated
    Jun 5, 2021
    Dataset provided by
    AllHeart Web
    Authors
    AllHeart Web Inc
    License

    https://whoisdatacenter.com/terms-of-use/https://whoisdatacenter.com/terms-of-use/

    Time period covered
    Jun 11, 2025 - Dec 30, 2025
    Description

    AB NameISP Whois Database, discover comprehensive ownership details, registration dates, and more for AB NameISP with Whois Data Center.

  11. R

    AB-SR (AntiBody Sequence Reconstructor) software: datasets for complete...

    • entrepot.recherche.data.gouv.fr
    text/markdown, xz
    Updated Jul 28, 2023
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    Nicolas MAILLET; Nicolas MAILLET; Bertrand SAUNIER; Bertrand SAUNIER (2023). AB-SR (AntiBody Sequence Reconstructor) software: datasets for complete benchmarking [Dataset]. http://doi.org/10.57745/4RNESM
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    xz(151168720), xz(123771256), xz(167698664), text/markdown(13509), xz(826456268), xz(177197812)Available download formats
    Dataset updated
    Jul 28, 2023
    Dataset provided by
    Recherche Data Gouv
    Authors
    Nicolas MAILLET; Nicolas MAILLET; Bertrand SAUNIER; Bertrand SAUNIER
    License

    https://entrepot.recherche.data.gouv.fr/api/datasets/:persistentId/versions/1.0/customlicense?persistentId=doi:10.57745/4RNESMhttps://entrepot.recherche.data.gouv.fr/api/datasets/:persistentId/versions/1.0/customlicense?persistentId=doi:10.57745/4RNESM

    Description

    Files, folders, tabular data and some raw data used in the publication: AB-SR reconstructs polyclonal antibody Fv domains after bottom-up proteomic de-novo sequencing (N. Maillet & B. Saunier). The AB-SR software reconstructs the sequences of most pairs of heavy and light chain variable regions from (in silico) pools containing up to 500 immunoglobulins in just a few minutes. For each Figure, the data before and after AB-SR software are available (see README.md for detailed explanations). Data presented here are used to benchmark AB-SR. More precisely, each experiment consists in IgGs coming from public databases being in silico digested using RPG software. Resulting peptides are then fed to AB-SR that reconstructs most initial IgGs.

  12. E

    VERBA Polytechnic and Plurilingual Terminological Database - N-AB Economic...

    • live.european-language-grid.eu
    Updated Jun 26, 2016
    + more versions
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    (2016). VERBA Polytechnic and Plurilingual Terminological Database - N-AB Economic Cycles [Dataset]. https://live.european-language-grid.eu/catalogue/lcr/2731
    Explore at:
    Dataset updated
    Jun 26, 2016
    License

    http://catalogue.elra.info/static/from_media/metashare/licences/ELRA_VAR.pdfhttp://catalogue.elra.info/static/from_media/metashare/licences/ELRA_VAR.pdf

    Description
    • Entries for English-Spanish: Scientific research & mathematical sciences (906 entries), Geosciences (10,215), Computer science, electronics & telecommunications (70,580), Industry (47,578), Transport & Maintenance (12,291), Economy (145,572), Biological sciences (38,989), Communication & media (8,143), Chemical & physical sciences (27,467).
    • Entries for English-French-German-Spanish: Environment (36,658), Health (66,727), Agriculture & food (25,975), Construction & public works (8,429), Law & policy (56,578), Sports & Leisure (17,312)
    • Two specialized lexicons: Spanish-English and English-French-German without domain codes: electronics, telematics, law, taxes, customs, etc. (550,000 entries).
    • Two general lexicons: Spanish-English-French-German and Spanish-English-French-German-Portuguese-Italian (83,000 entries).

    This terminological database contains, for each domain, a sub-domain indication is given (from 2 sub-domains for Scientific research to 39 for Sports & leisure). Each entry consists of a definition, phraseological unit, abbreviation, usage information, grammatical labels. Format: ASCII

  13. United States CPI U: AW: FB: Alcoholic Beverages (AB)

    • ceicdata.com
    Updated Feb 15, 2025
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    CEICdata.com (2025). United States CPI U: AW: FB: Alcoholic Beverages (AB) [Dataset]. https://www.ceicdata.com/en/united-states/consumer-price-index-urban-weights-annual/cpi-u-aw-fb-alcoholic-beverages-ab
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    Dataset updated
    Feb 15, 2025
    Dataset provided by
    CEIC Data
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Time period covered
    Dec 1, 2006 - Dec 1, 2017
    Area covered
    United States
    Variables measured
    Consumer Prices
    Description

    United States CPI U: AW: FB: Alcoholic Beverages (AB) data was reported at 0.945 % in 2017. This records a decrease from the previous number of 0.952 % for 2016. United States CPI U: AW: FB: Alcoholic Beverages (AB) data is updated yearly, averaging 1.013 % from Dec 1997 (Median) to 2017, with 21 observations. The data reached an all-time high of 1.127 % in 2008 and a record low of 0.945 % in 2017. United States CPI U: AW: FB: Alcoholic Beverages (AB) data remains active status in CEIC and is reported by Bureau of Labor Statistics. The data is categorized under Global Database’s USA – Table US.I011: Consumer Price Index: Urban: Weights (Annual).

  14. MHS Dashboard Adult Demographic Datasets

    • data.chhs.ca.gov
    • data.ca.gov
    • +3more
    csv, zip
    Updated Aug 28, 2024
    + more versions
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    Department of Health Care Services (2024). MHS Dashboard Adult Demographic Datasets [Dataset]. https://data.chhs.ca.gov/dataset/adult-ab470-datasets
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    csv(512596), csv(42734), csv(54553345), csv(3515490), csv(11278), csv(451612), csv(1916691), csv(1135935), csv(45828311), csv(197911), csv(22469442), csv(1637878), csv(1699554), csv(142267), csv(499193), csv(297746), csv(402564), csv(41051287), csv(30400), csv(1254239), zipAvailable download formats
    Dataset updated
    Aug 28, 2024
    Dataset provided by
    California Department of Health Care Serviceshttp://www.dhcs.ca.gov/
    Authors
    Department of Health Care Services
    Description

    The following datasets are based on the adult (age 21 and over) beneficiary population and consist of aggregate MHS data derived from Medi-Cal claims, encounter, and eligibility systems. These datasets were developed in accordance with California Welfare and Institutions Code (WIC) § 14707.5 (added as part of Assembly Bill 470 on 10/7/17). Please contact BHData@dhcs.ca.gov for any questions or to request previous years’ versions of these datasets. Note: The Performance Dashboard AB 470 Report Application Excel tool development has been discontinued. Please see the Behavioral Health reporting data hub at https://behavioralhealth-data.dhcs.ca.gov/ for access to dashboards utilizing these datasets and other behavioral health data.

  15. Global import data of Ab Mat

    • volza.com
    csv
    Updated Jan 7, 2025
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    Volza FZ LLC (2025). Global import data of Ab Mat [Dataset]. https://www.volza.com/imports-bangladesh/bangladesh-import-data-of-ab+mat
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    csvAvailable download formats
    Dataset updated
    Jan 7, 2025
    Dataset provided by
    Volza
    Authors
    Volza FZ LLC
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Count of importers, Sum of import value, 2014-01-01/2021-09-30, Count of import shipments
    Description

    160 Global import shipment records of Ab Mat with prices, volume & current Buyer's suppliers relationships based on actual Global export trade database.

  16. G

    Alberta Water Well Information Database

    • open.canada.ca
    • open.alberta.ca
    html, zip
    Updated Jul 24, 2024
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    Government of Alberta (2024). Alberta Water Well Information Database [Dataset]. https://open.canada.ca/data/dataset/e8c42d2b-f8e4-4c7f-8540-9f7b3681ee41
    Explore at:
    zip, htmlAvailable download formats
    Dataset updated
    Jul 24, 2024
    Dataset provided by
    Government of Alberta
    License

    Open Government Licence - Canada 2.0https://open.canada.ca/en/open-government-licence-canada
    License information was derived automatically

    Area covered
    Alberta
    Description

    The database contains information about individual water well drilling reports, chemical analysis reports up to the end of 1986, springs, flowing shot holes, test holes, and pump tests conducted on the wells. There is approximately 500,000 records within the database with about 5,000 new records being added each year.

  17. Top five significant results from BLASTP search of EBP(Ec) homology.

    • plos.figshare.com
    xls
    Updated Jun 1, 2023
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    Jodi Pilbrow; Manya Sabherwal; Daniel Garama; Alan Carne (2023). Top five significant results from BLASTP search of EBP(Ec) homology. [Dataset]. http://doi.org/10.1371/journal.pone.0106465.t002
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    xlsAvailable download formats
    Dataset updated
    Jun 1, 2023
    Dataset provided by
    PLOShttp://plos.org/
    Authors
    Jodi Pilbrow; Manya Sabherwal; Daniel Garama; Alan Carne
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    Top five significant results from BLASTP search of EBP(Ec) homology.

  18. E

    VERBA Polytechnic and Plurilingual Terminological Database - T-AB Press

    • catalog.elra.info
    • live.european-language-grid.eu
    Updated Jun 27, 2016
    + more versions
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    ELRA (European Language Resources Association) and its operational body ELDA (Evaluations and Language resources Distribution Agency) (2016). VERBA Polytechnic and Plurilingual Terminological Database - T-AB Press [Dataset]. https://catalog.elra.info/en-us/repository/browse/ELRA-T0310/
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    Dataset updated
    Jun 27, 2016
    Dataset provided by
    ELRA (European Language Resources Association)
    ELRA (European Language Resources Association) and its operational body ELDA (Evaluations and Language resources Distribution Agency)
    License

    https://catalog.elra.info/static/from_media/metashare/licences/ELRA_VAR.pdfhttps://catalog.elra.info/static/from_media/metashare/licences/ELRA_VAR.pdf

    Description
    • Entries for English-Spanish: Scientific research & mathematical sciences (906 entries), Geosciences (10,215), Computer science, electronics & telecommunications (70,580), Industry (47,578), Transport & Maintenance (12,291), Economy (145,572), Biological sciences (38,989), Communication & media (8,143), Chemical & physical sciences (27,467). * Entries for English-French-German-Spanish: Environment (36,658), Health (66,727), Agriculture & food (25,975), Construction & public works (8,429), Law & policy (56,578), Sports & Leisure (17,312) * Two specialized lexicons: Spanish-English and English-French-German without domain codes: electronics, telematics, law, taxes, customs, etc. (550,000 entries). * Two general lexicons: Spanish-English-French-German and Spanish-English-French-German-Portuguese-Italian (83,000 entries).This terminological database contains, for each domain, a sub-domain indication is given (from 2 sub-domains for Scientific research to 39 for Sports & leisure). Each entry consists of a definition, phraseological unit, abbreviation, usage information, grammatical labels. Format: ASCII
  19. n

    Data from: Ab-initio phonon calculation for Tl(BH)6 / Fm-3 (202) / materials...

    • mdr.nims.go.jp
    png, xz
    Updated May 14, 2023
    + more versions
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    Atsushi Togo (2023). Ab-initio phonon calculation for Tl(BH)6 / Fm-3 (202) / materials id 23691 [Dataset]. https://mdr.nims.go.jp/concern/datasets/5d86p6035?locale=en
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    png, xzAvailable download formats
    Dataset updated
    May 14, 2023
    Dataset provided by
    NIMS
    Authors
    Atsushi Togo
    Description

    Ab-initio phonon calculation for Tl(BH)6 / Fm-3 (202) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented. The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.

  20. s

    Alberta Diabetes Institute IsletCore database

    • scicrunch.org
    • neuinfo.org
    • +1more
    Updated Jun 23, 2025
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    (2025). Alberta Diabetes Institute IsletCore database [Dataset]. http://identifiers.org/RRID:SCR_018566
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    Description

    Collection of data from all pancreatic islet isolations.

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Maley, Stephen (2024). ab initio REPEAT Charge MOF Database (ARC-MOF) [Dataset]. https://data.niaid.nih.gov/resources?id=zenodo_6908727

ab initio REPEAT Charge MOF Database (ARC-MOF)

Explore at:
Dataset updated
Oct 12, 2024
Dataset provided by
Woo, Tom K.
Gibaldi, Marco
Maley, Stephen
Burner, Jake
Boyd, Peter G.
Mirmiran, Adam
Luo, Jun
Kwon, Ohmin
White, Andrew
Simrod, Scott
License

Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automatically

Description

This is a database of ~280,000 MOFs which have been either experimentally characterized or computationally generated, spanning all publicly available MOF databases. DFT-derived REPEAT charges, adsorption data, and various descriptors are available for all MOFs.

all_structures_1.tar.gz and all_structures_2.tar.gz – these are the cif files that were considered to compose the “entire known design space” of MOFs, with any bad structures removed (split into two separate tarballs since it is a lot of data).

ARCMOF_20220610.tar.gz – these are all of the cif files with REPEAT charges composing ARC-MOF.

flig-clusters.csv, func-clusters.csv, geo-clusters.csv, mc-clusters.csv – Each file indicates for each MOF which cluster it belongs to, and whether the MOF is present in ARC-MOF. This is done for each "type" of MOF chemistry and for the geometric properties. Clusters with a negative value indicate the MOF does not belong to any cluster (i.e., it is assumed to be "unique").

all_topology_lists.csv – a csv file containing the topology reported by the filename of applicable structures, and the topology reported by CrystalNets.jl

ML_test_set.tar.gz – these are the cif files (with REPEAT charges) of the MOFs in the diverse-mc subset, but missing from ARC-MOF (for the purposes of a ML test set for the prediction of metal charges).

geometric_properties.csv – a csv file containing geometric descriptors computed for this study for all MOFs. The csv file also indicates which MOFs are present in ARC-MOF, and the order in which they were chosen for the farthest point sampling (up to 100K MOFs).

RACs.csv – See geometric_properties.csv description. Same type of file, but with the RAC descriptors.

RDFs.csv – The RDFs for each MOF, using several atomic properties. Some atomic properties are not available for all elements. In the cases where the atomic property is not available for a particular structure, no value is assigned.

methane.csv, methane_purification-CH4.csv, methane_purification_CO2.csv, post_comb_vsa-CO2.csv, post_comb_vsa-N2.csv, pre_comb_4040-CO2.csv, pre_comb_4040-H2.csv, landfill-CH4.csv, landfill-CO2.csv – these are csv files of the raw uptake data and various temperature, pressure conditions (with standard deviations) for each gas separation process specified in the file overall_process.csv.

overall_process.csv – This is a csv file of the adsorption properties of the MOFs. Particularly, the csv files contain the working capacity (mmol/g_working_capacity) and selectivity of each MOF for each of the five process conditions.

mc-diverse-set.csv, func-diverse-set.csv – csv files containing which MOFs are present in each diverse set (from farthest point sampling of the MOFs based on either their functional group chemistry or metal chemistry). The file indicates which MOFs are present in ARC-MOF and which are not.

Version history of repository:

v2 -- added file: "all_topology_lists.csv"

v3 -- added file: "ML_test_set.tar.gz"

v4 -- replaced file: "ML_test_set.tar.gz". Originally incorrect repository of cifs

v5 -- A slightly updated version of ARC-MOF has been provided. Some MOFs were removed from ARC-MOF due to structural errors. Some MOFs in ARC-MOF containing Sm were updated, as they had incorrectly assigned charges. Additional MOFs from all_structures containing Sm were added to ARC-MOF.

v6 -- Updated version of ARC-MOF. Removed of all m29 structures from the Boyd-Woo database, since the inorganic SBU is not known to exist.

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