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Monitoring and evaluation of UKRI's Open Access Policy: Exploring the use of open data sources to inform baseline values - Dataset
<p>This dataset accompanies the report <em>"Monitoring and evaluation of UKRI's Open Access Policy: Exploring the use of open data sources to inform baseline values"</em>, which is available via Zenodo.<br><br>It provides record-level data of UKRI-funded and UK-affiliated research output (limited to journal articles with Crossref DOIs) published between 2012 and 2022 - including bibliographic metadata as well as data on open access availability, publisher, national and international collaborations, citations, views and downloads, altmetrics and subjects (fields). All variables are documented in the data dictionary included in this Zenodo record.</p> <p>The code used to generate the dataset from open data sources is available on GitHub. </p> <p>The following data sources were used:</p> <ul> <li> <p>Gateway to Research (records downloaded between 2023-11-05 and 2023-11-13)</p> </li> <li> <p>Crossref (Metadata Plus snaphot 2023-10-31, Crossref member route API 2024-01-23)</p> </li> <li> <p>OpenAlex (data snapshot 2023-10-18)</p> </li> <li> <p>Unpaywall (data snapshot 2023-11-27)</p> </li> <li> <p>IRUS UK (2024-04-03)</p> </li> <li> <p>Crossref Event Data (2023-04-01)</p> </li> </ul> <p><strong></strong><br><br>The project made use of Curtin Open Knowledge Initiative (COKI) infrastructure, which is documented on GitHub: <a href="https://github.com/The-Academic-Observatory">https://github.com/The-Academic-Observatory</a>. </p>
Supplementary material (part 2): "Evaluation of AROME Model Valley Wind Simulations in the Inn Valley, Austria"
<p><em>Part 2</em> of supplementary material for the Master's Thesis: "Evaluation of AROME Model Valley Wind Simulations in the Inn Valley, Austria" (Wibmer 2024, available <a href="https://resolver.obvsg.at/urn:nbn:at:at-ubi:1-151801">here</a>).</p> <p>Due to memory constraints, the supplementary material consists of two parts:</p> <ul> <li><em><strong>Part 1: </strong></em>(available <a href="https://doi.org/10.5281/zenodo.10849397" target="_blank" rel="noopener">here</a>) Includes Python scripts and model setup files, along with the first part of the datasets, including ERA-reanalysis data, observational data, and the preprocessed AROME model output (NetCDF files) of the <em>0.5-km</em> simulation.</li> <li><em><strong>Part 2: </strong></em>Includes the preprocessed AROME model output (NetCDF files) of the <em>1.0-km </em>and <em>2.5-km</em> simulations (see description below).</li> </ul> <p>To reproduce part of the figures, users must download the Python scripts and the preprocessed AROME model datasets (NetCDF files). <br>The Python scripts should be placed in the same parent folder because some of them depend on each other <strong>(!! Important !!).</strong><br>Original AROME model output files (GRIB2 format) are not published due to their large size.</p> <p>The naming convention for the AROME simulations uses OP* (where * represents the grid spacing in meters) to differentiate the model runs based on their horizontal<br>grid spacing:</p> <ul> <li><strong><em>OP2500:</em></strong> for 2.5 km</li> <li><em><strong>OP1000: </strong></em>for 1.0 km</li> <li><em><strong>OP500:</strong></em> for 0.5 km</li> </ul> <h3><strong>Datasets Part 2</strong></h3> <p>Due to memory constraints, the datasets needed for the analyses are split up into two parts. The second part of the supplementary material contains:</p> <ul> <li><strong>datasets_OP1000.tar.xz</strong>: Contains the preprocessed AROME-Aut model output data (NetCDF files) of the <em>1.0-km</em> simulation. </li> <li><strong>datasets_OP2500.tar.xz</strong>: Contains the preprocessed AROME-Aut model output data (NetCDF files) of the <em>2.5-km</em> simulation. </li> </ul> <p>The datasets of the<em> 0.5-km</em> simulation (<strong>datasets_OP500.tar.xz</strong>)<strong> </strong>can be found in Part 1 of the supplementary material (available <a href="https://doi.org/10.5281/zenodo.10849397" target="_blank" rel="noopener">here</a>).<br>The NetCDF datasets of the performed AROME-Aut simulations are packaged and compressed into <code><em><strong>.tar.xz</strong></em></code> files.<br>The Python scripts, available <a href="https://doi.org/10.5281/zenodo.10849397" target="_blank" rel="noopener">here</a>, require these NetCDF datasets for plotting and analyses routines.<br>The provided NetCDF datasets are preprocessed from the <em>GRIB2</em> output of the AROME-Aut simulations. <br>For the scripts to function properly, you need to adjust the path to the datasets within <code><strong>path_handling.py</strong></code><strong>.</strong></p> <p>Each <strong><code>datasets_OP*.tar.xz</code></strong> file contains NetCDF files for different type of levels: <em>surface, hybridPressure </em>(model levels)<em>, isobaricInhPa </em>(pressure levels),<em> meanSea </em>(mean sea level)<em>, heightAboveGround </em>(constant height levels)<em>. </em> The following naming convention for the datasets is used:</p> <ul> <li><strong>ds_OP*_<em>var</em>_hybridPressure_<em>[lon1, lon2, lat1, lat2]</em>.nc</strong>: Contains data on <em>hybrid pressure model levels</em> for a specific variable (<em>var</em>; e.g., <em>u, v, z, pres, q, t</em>) for the geographical extent defined in the brackets. </li> <li><strong>ds_OP*_interp_hybridPressure_<em>(lon,lat)</em>.nc</strong>: Combined dataset on <em>hybrid pressure model levels.</em> The data is bilinearly interpolated to the specified location <em>(lon, lat)</em>.</li> <li><strong>ds_OP*_<em>var</em>_surface_<em>whole</em>.nc</strong>: Contains data on <em>model surface </em>for a specified variable (<em>var</em>; e.g., <em>z, sp, t, tcc</em>) for the <em>whole </em>available domain extent.</li> <li><strong>ds_OP*_heightAboveGround_instant_<em>whole</em>.nc</strong>: Combined dataset on <em>height levels </em>(e.g., <em>2-m and 10-m</em>) for the <em>whole </em>available domain extent.</li> <li><strong>ds_OP*_<em>var</em>_meanSea_<em>whole</em>.nc</strong>: Contains data on <em>mean sea level</em> for specified variable (<em>var;</em> e.g., <em>prmsl</em>) for the <em>whole</em> available domain extent. </li> </ul> <p>The original GRIB2 files are not provided due to their large size. For further information about the GRIB2 files or the NetCDF datasets, please feel free to contact me.</p>
Evaluating F10.7 and F30 Radio Fluxes as Long-Term Solar Proxies of Energy Deposition in the Thermosphere
<p><span>We use model simulations and observations to examine how well the F10.7 and F30 solar radio fluxes represent solar forcing in the thermosphere during the last 60 years of weakening solar activity. We found that increased saturation of F10.7 during the last two extended solar minima leads to an overestimation of solar energy deposition, which manifests as a change in the linear relation between thermospheric parameters and F10.7. On the other hand, the linear relation between thermospheric parameters and F30 remains nearly the same throughout the whole studied period because of a recently found relative increase of F30 with respect to F10.7. Therefore, F30 is a more consistent proxy than F10.7 during the last 60 years. We note that continued evaluation is needed to see how well F10.7 and F30 will serve as solar proxies in the future when solar activity may start increasing toward the next grand maximum.</span></p>
INDICATORS TO EVALUATE THE LABOUR INSERTION OF PEOPLE WITH DISABILITIES IN CONVENTIONAL COMPANIES IN SPAIN: QUANTITIATIVE DATA SET OF DELPHI STUDY (PHASE 2 AND PHASE 3)
<p><span>The level of labor integration of people with disability (PwD) is notably lower than that of people without disabilities. In order to evaluate the success of the labor market integration of people with disabilities, it is necessary to establish a series of indicators that go beyond hiring rates. Hence, the objective of this study is to develop a list of indicators with their specified individual weight that will serve to evaluate the success of the labor market insertion of PwD in conventional companies. </span></p> <p><span>Methodology: </span></p> <p><span>The Delphi method was used. </span></p> <p><span>PHASE 1</span></p> <p><span>In Phase 1, an open-ended questionnaire was distributed to 48 human resources and disability experts. <span><br></span></span></p> <p><span>PHASE 2</span></p> <p><span>Based on the theoretical dimensions obtained, a list of 52 indicators was drawn up and the experts were asked to evaluate the importance of each item using a scale of 0 to 10 points. In addition, in this second questionnaire, they were encouraged to propose improvements in the final wording of the items, as well as in the relevance and denomination of the dimensions into which they had been grouped. No suggestions were received to modify the wording or to incorporate additional items.</span></p> <p><span>PHASE 3</span></p> <p><span>Once the scores of all the participants had been collected, a third questionnaire was sent out with the aim of achieving a statistical consensus within the group of experts. In this questionnaire, each panel member was informed of their degree of agreement or disagreement in relation to the group as a whole, without revealing the identity of the other participants. In other words, each participant was provided with information on the average rating of the group and their own initial rating (from Phase 2) of each of the 52 indicators, offering them the option to modify their response if they considered it appropriate. If they chose to change their assessment, they were asked to justify their reasons.</span></p> <p><span><span>To assess the possible convergence of opinion, the change in the responses received in the third phase with respect to the second phase was analyzed. We examined whether there had been variations in the scores given by the experts in the second phase once the group's mean ratings had been received. For this purpose, the “proportion of experts” statistic was used to verify that the average value of the responses in this third phase was within a range from [-0.5 to +0.5], compared to the average value of the scores in the second phase. In the case of non-convergence of opinion, this methodology allows for as many rounds as necessary until convergence is achieved. </span></span></p> <p><span><span>THIS DATA SET COLLECT THE ANSWERS OF THE EXPERTS OF PHASE 2 AND PHASE 3.</span></span></p>
Usability Evaluation of the Agriculture Product Types Ontology (APTO)
<p><strong>Recommended citation</strong>:<br><br>Soares, F. M., Saraiva, A. M., Pires, L. F., Drucker, D. P., Braghetto, K. R., Santos, L. O. B. D. S., Moreira, D. D. A., Corrêa, F. E., & Delbem, A. C. B. (2025). A novel ux-based approach for ontology evaluation: Applying tree testing to the agricultural product types ontology. <em>IEEE Access</em>, 13, <a href="https://doi.org/10.1109/ACCESS.2025.3595447">https://doi.org/10.1109/ACCESS.2025.3595447</a><br><br>In evaluating the APTO ontology, we selected tree testing as the primary UX measuring protocol. We believe tree testing is particularly suitable for ontology evaluation as it combines various metrics, such as time on task and task success, to assess how users navigate and understand a hierarchy of concepts. This method allows us to trace user paths through the ontology's structure, identifying which aspects of the modeling may be confusing or inaccurate from the user's perspective. By analyzing these user interactions, we can gain valuable insights into how the ontology's design impacts usability, ultimately guiding improvements to better align with user needs.<br><br>Update in this version: images of pietrees.<br><br><br></p>
Evaluation of DEM simulations measuring internal friction and particle movement
<p>The data contains evaluated data from particle motion simulations during the internal friction test using a rotary shear cell. These are several models with different input parameters. The data includes a version of a scientific article on the subject.</p>
Simulation data for eddy current rail testing - simulation accuracy and evaluation uncertainty quantification
<p>This dataset serve to quantify the simulation error and the evaluation uncertainties in the context of eddy current rail testing. It was obtained during the AIFRI project (Artificial Intelligence for Rail Inspection) with the Faraday software by INTEGRATED Engineering Software, using its BEM Solver. For an analysis see the article below.</p>
RT-Trees: Evaluation and RGB training images with masks
<p>This is the RT-Trees dataset proposed and used in the paper titled, "Shadowsense: Unsupervised Domain Adaptation and Feature Fusion for Shadow-Agnostic Tree Crown Detection From RGB-Thermal Drone Imagery", published at the <a href="https://openaccess.thecvf.com/content/WACV2024/html/Kapil_ShadowSense_Unsupervised_Domain_Adaptation_and_Feature_Fusion_for_Shadow-Agnostic_Tree_WACV_2024_paper.html">IEEE/CVF WACV 2024</a> conference. Due to the size of the dataset and Zenodo's 50GB limit, the dataset is partitioned into two separate uploads. This upload contains the evaluation splits (test & val), along with the labelled subset of RGB training images used for a supervised training experiment, and the much larger set of unlabelled RGB images used for fully-unsupervised training. </p> <p>The second upload includes the corresponding unlabelled thermal images used for unsupervised training. </p>
AddressGB Manual Evaluation Sample
<p>Random sample of 7,200 manually geo-coded <a href="https://doi.org/10.5255/UKDA-SN-7481-2">I-CeM</a> addresses. The sample comprises 1,000 addresses from each England and Wales census (1851, 1861, 1881, 1891, 1901, and 1911) and 200 addresses from each Scottish census (1851, 1861, 1871, 1881, 1891, and 1901).</p> <p>Addresses have been linked to two sources of geo-coded address data: GB1900 and OS Open Roads.</p> <p>GB1900 contains transcriptions of text labels from the Second Edition County Series six-inch-to-one-mile maps covering the whole of Great Britain, published by the Ordnance Survey between 1888 and 1914. To obtain GB1900 dataset, visit the <a href="http://www.visionofbritain.org.uk/data/#tabgb1900">GB1900 website</a>.</p> <p>OS Open Roads is the Ordnance Survey's Open access modern road vector data. To obtain the OS Open Roads dataset, visit the <a href="https://www.ordnancesurvey.co.uk/business-government/products/open-map-roads">OS Website</a>.</p>
Auxiliary evaluation data of SmartReviews
<p>Contains two files related to the evaluation of SmartReviews:</p> <p>1. Evaluation of the Web Content Accessibility Guidelines (WCAG) for SmartReviews </p> <p>2. Comparison with existing authoring tools, includes a textual justification of the scores </p>
IMPACT HTA, WP7 (Methodological tools using multi-criteria value methods for HTA decision-making), Task 2 (Multi-criteria evaluation framework), Results of the 2nd Web-Delphi process to HTA stakeholders, organized in a single panel
<p>IMPACT HTA, WP7 (Methodological tools using multi-criteria value methods for HTA decision-making), Task 2 (Multi-criteria evaluation framework), Results of the 2<sup>nd</sup> Web-Delphi process to HTA stakeholders, organized in a single panel (all stakeholder groups in a single panel, 2 rounds), about the views of stakeholders regarding “This aspect should be considered in the evaluation of new medicines on a common basis” (2019)</p> <p>For details on the Web-Delphi process, see: IMPACT HTA, Work Package 7 (Methodological tools using multi-criteria value methods for HTA decision-making), Task 2, Deliverable 7.2 (Multi-criteria evaluation framework), Advancing knowledge and MCDA tools to assist HTA agencies in evaluating medicines on a common basis (2021) Oliveira, M.D. (IST), Panos Kanavos (LSE), Bana e Costa, C. (IST)</p>
IMPACT HTA, WP7 (Methodological tools using multi-criteria value methods for HTA decision-making), Task 2 (Multi-criteria evaluation framework), Results of the 1st Web-Delphi process to HTA stakeholders, organized into 6 separate parallel panels
<p>IMPACT HTA, WP7 (Methodological tools using multi-criteria value methods for HTA decision-making), Task 2 (Multi-criteria evaluation framework), Results of the 1<sup>st</sup> Web-Delphi process to HTA stakeholders, organized into 6 separate parallel panels (one panel per stakeholder group, 2 rounds), about the views of stakeholders regarding “This aspect should be considered in the evaluation of new medicines on a common basis” (2019)</p> <p>For details on the Web-Delphi process, see: IMPACT HTA, Work Package 7 (Methodological tools using multi-criteria value methods for HTA decision-making), Task 2, Deliverable 7.2 (Multi-criteria evaluation framework), Advancing knowledge and MCDA tools to assist HTA agencies in evaluating medicines on a common basis (2021) Oliveira, M.D. (IST), Panos Kanavos (LSE), Bana e Costa, C. (IST)</p>
DCASE 2021 Task 5: Few-shot Bioacoustic Event Detection Evaluation Set
<p><strong>General Description</strong></p> <p>The evaluation set for task 5 of DCASE 2021 "Few-shot Bioacoustic Event Detection" consists of 31 audio files acquired from different bioacoustic sources. </p> <p>In Evaluation_Set_Annotations: the first 5 annotations are provided for each file, with events marked as positive (POS) for the class of interest. This is the same setup used during the DCASE 2021 challenge.</p> <p>In Evaluation_Set_Full_Annotations: the full annotations are provided for each file, with events marked as positive (POS) or unknown (UNK) for the class of interest.</p> <p> </p> <p><strong>Folder Structure</strong></p> <p><em>Evaluation_Set.zip contains audio files and annotation files with 5 first POS events (as used during DCASE 2021 challenge)</em></p> <p>|__Evaluation_Set/</p> <p> |___DC/</p> <p> |____*.wav</p> <p> |____*.csv</p> <p> |___ME/</p> <p> |____*.wav</p> <p> |____*.csv</p> <p> |___ML/</p> <p> |____*.wav</p> <p> |____*.csv</p> <p><em>Evaluation_Set_Audio.zip</em> has the same structure but contains only the *.wav files.</p> <p><em>Evaluation_Set_Annotations.zip</em> has the same structure but contains only the *.csv files with first 5 POS annotations.</p> <p><em>Evaluation_Set_Full_Annotations.zip</em> has the same structure but contains only the *.csv files with all POS annotations.</p> <p>The subfolders denote different recording sources and there may or may not be overlap between classes of interest from different wav files.</p> <p> </p> <p><strong>Annotation structure</strong></p> <p>Each line of the annotation csv represents an event in the audio file. The column descriptions are as follows:<br> [ Audiofilename, Starttime, Endtime, Q ]</p> <p> </p> <p><strong>Classes</strong></p> <p>DCASE2021_task5_evaluation_set.csv provides a table with class code correspondance to class name for all the recordings of the Evaluation set.</p> <p>DCASE2021_task5_evaluation_set.csv<br> -------------------<br> dataset, recording, class_code, class_name</p> <p> </p> <p><strong>Development Set</strong></p> <p>The development set for the same task can be found at: <a href="https://doi.org/10.5281/zenodo.5412896">https://doi.org/10.5281/zenodo.5412896</a></p> <p> </p> <p><strong>Open Access</strong></p> <p>This dataset is available under a Creative Commons Attribution 4.0 International (CC BY 4.0) license.<br> </p> <p><strong>Contact info</strong></p> <p>Please send any feedback or questions to:<br> Veronica Morfi: g.v.morfi@qmul.ac.uk</p>
Initial Evaluation Data for SimIMA: A Virtual Simulink Intelligent Modeling Assistant
<p>The following is our initial dataset and evaluation materials corresponding to our development and evaluation of the <a href="https://zenodo.org/record/5123570">Simulink Intelligent Modeling Assistant (SimIMA)</a>. </p> <p>We evaluate SimGestion and SimXample separately. </p> <ul> <li>The directory SimGestion-evaluation contains datasets, evaluation scripts, and log files involved in the evaluation of SimGestion. </li> <li>The directory SimXample-evaluation contains datasets, evaluation scripts, and log files involved in the evaluation of SimXample. </li> </ul> <p>This is v1.0, which is the evaluation associated with the thesis "INTELLIGENT SIMULINK MODELING ASSISTANCE VIA MODEL CLONES AND MACHINE LEARNING" by Bhisma Adhikari @ Miami University , 2021. </p>
Comparison results of FAIR Evaluation tools
<p>We studied and compared three automated FAIRness evaluation tools namely F-UJI, the FAIR Evaluator, and FAIR Checker examining three aspects: 1) tool characteristics, 2) the evaluation metrics, and 3) metrics tests for three public datasets. We find significant differences in the evaluation results for tested resources, along with differences in the design, implementation, and documentation of the evaluation metrics and platforms.</p> <p>This data is the comparison results we summarized from the study. All results are reported in our manuscript. This data is the supplementary material of the manuscript. </p>
Throwbot - Dataset and evaluation of a thrown table tennis egg
<p>Dataset, videos and MATLAB live script for the evaluation of the trajectory of a thrown table tennis egg</p>
Geomorpho90m, empirical evaluation and accuracy assessment of global high-resolution geomorphometric layers
<p>Topographical relief comprises the vertical and horizontal variations of the Earth’s terrain and drives processes in geomorphology, biogeography, climatology, hydrology and ecology. Its characterisation and assessment, through geomorphometry and feature extraction, is fundamental to numerous environmental modelling and simulation analyses. We, therefore, developed the Geomorpho90m global dataset comprising of different geomorphometric features derived from the MERIT-Digital Elevation Model (DEM) - the best global, high-resolution DEM available. The fully-standardised 26 geomorphometric variables consist of layers that describe the (i) rate of change across the elevation gradient, using first and second derivatives, (ii) ruggedness, and (iii) geomorphological forms. The Geomorpho90m variables are available at 3 (~90 m) and 7.5 arc-second (~250 m) resolutions under the WGS84 geodetic datum, and 100 m spatial resolution under the Equi7 projection. They are useful for modelling applications in fields such as geomorphology, geology, hydrology, ecology and biogeography.</p> <p>Publication <a href="https://www.nature.com/articles/s41597-020-0479-6">https://www.nature.com/articles/s41597-020-0479-6</a></p>
Geomorpho90m, empirical evaluation and accuracy assessment of global high-resolution geomorphometric layers
<p>Topographical relief comprises the vertical and horizontal variations of the Earth’s terrain and drives processes in geomorphology, biogeography, climatology, hydrology and ecology. Its characterisation and assessment, through geomorphometry and feature extraction, is fundamental to numerous environmental modelling and simulation analyses. We, therefore, developed the Geomorpho90m global dataset comprising of different geomorphometric features derived from the MERIT-Digital Elevation Model (DEM) - the best global, high-resolution DEM available. The fully-standardised 26 geomorphometric variables consist of layers that describe the (i) rate of change across the elevation gradient, using first and second derivatives, (ii) ruggedness, and (iii) geomorphological forms. The Geomorpho90m variables are available at 3 (~90 m) and 7.5 arc-second (~250 m) resolutions under the WGS84 geodetic datum, and 100 m spatial resolution under the Equi7 projection. They are useful for modelling applications in fields such as geomorphology, geology, hydrology, ecology and biogeography.</p> <p>Publication <a href="https://www.nature.com/articles/s41597-020-0479-6">https://www.nature.com/articles/s41597-020-0479-6</a></p>
SIMPATICO Second Evaluation Galicia Dataset v1.0
<p><strong>SIMPATICO logs for the user evaluation of Galicia in project iteration 2</strong></p> <p>The current package contains the Interaction LOG data captured in the Galicia evaluation of the results of H2020 project SIMPATICO that were undertaken between September 24th 2018 and October 15th 2018. This contains a total 290 user tests that were conducted. The data is exported from the Elasticsearch instance that was used to log all of the interaction data. The data model for this can be found in project deliverable "D3.3 Advanced Methods And Tools For User Interaction Automation". For more information about the setup for conducting the tests and the results achieved please consult project deliverable "D6.6 SIMPATICO Evaluation Report v2". All project deliverables, except where noted, are public and are available at Zenodo community reachable at https://zenodo.org/communities/h2020-simpatico-692819.</p> <p>The following caveats need to be highlighted for this data set:<br> - Due to limitations in the dumping mechanisms in the Elasticsearch it has been divided in two different sub-logs (24th September to 7th October, 8th October to 15th November). All of the registers in the data set are nonetheless identified by date and time so the data set as a whole is a continuous recount of the captured data.</p> <p>- The format is JSON (Javascript objects) as provided by Elasticsearch. </p> <p>- Data is completely anonymized: no traces of personal data for any of the 374 participants can be found in this file. Individual user logs can be traced from the "userID" field that is stored, containing either a unique identifier that is backed to a logged-in user (in the cases in which just a number is stored) or a user who is interacting but has not yet logged (this is signified by the "no_user_logged_" prefix, followed by another unique identifier that can trace users interacting before login).</p> <p><strong>Change Log</strong></p> <p>v1.0 - 2018-12-13 - Initial release</p> <p>Disclaimer: this data set was created by the consortium of project SIMPATICO (GA 692819, http://www.simpatico-project.eu). The data is provided here as-is with no liability due to the authors for its completeness or validity. Recipients of this data can freely use it in any form following due contact with the project administration at info@simpatico-project.eu).</p> <p>(c) SIMPATICO - 692819 This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement number 692819.</p>
Evaluating the predictive character of the method of Constrained Geometries Simulate External Force with Density Functional Theory.
<p>## Abstract</p> <p>from [1]:</p> <p>Mechanochemistry is a fast-developing field of interdisciplinary research with a growing number of applications. Therefore, many theoretical methods have been developed to quickly predict the outcome of mechanically induced reactions. Constrained geometries simulate External Force (CoGEF) is one of the earlier methods in this field. It is easily implemented and can be conducted with most DFT codes. However, recently, we observed totally different predictions for model systems of epoxy resins in different conformations and with different density functionals. To better understand the conformational and functional dependence in typical CoGEF calculations we present a systematic evaluation of the CoGEF method for different model systems covering homolytic and heterolytic bond cleavage reactions, electrocyclic ring opening reactions and scission of non-covalent interactions in hydrogen-bond complexes. From our calculations we observe that many mechanochemical descriptors strongly depend on the functional used, however, a systematic trend exists for the relative maximum Force. In general, we observe that the CoGEF procedure is forcing the system to high energetic regions on the molecular potential energy profiles, which can lead to unexpected and uncorrelated predictions of mechanochemical reactions. This is questioning the true predictive character of the method.</p> <p> </p> <p>## Contact</p> <p>Christian R. Wick</p> <p>Friedrich-Alexander-University Erlangen-Nürnberg (FAU), Faculty of Science, Department of Physics, PULS Group, Interdisciplinary Center for Nanostructured Films (IZNF), Cauerstrasse 3, 91058, Germany</p> <p> </p> <p>## License</p> <p>Creative Commons Attribution 4.0 International</p> <p> </p> <p>## Context</p> <p>Dataset to paper [1]</p> <p> </p> <p>## Contents</p> <ul> <li>All COGEF trajectories in xyz format.</li> <li>All CoGEF distances and DFT Energies in csv format.</li> </ul> <p>The following DFT levels of theory were investigated:</p> <ul> <li>B3LYP/6-31G(d)</li> <li>B3LYP-D3BJ/def2-SVP</li> <li>BP86-D3/def2-SVP</li> <li>PBE1PBE/def2-SVP</li> <li>M06-D3/def2-SVP</li> </ul> <p> </p> <p>## Folder structure</p> <ul> <li>- compound_X : data set for compound number X (numbering corresponds to the numbering scheme in [1]) <ul> <li>the xyz trajectories follow the following naming convention: "DFT_method"_"unrestricted/restricted".xyz</li> <li>the csv files follow the naming convention: "DFT_method"_"unrestricted/restricted".xyz.csv</li> </ul> </li> </ul> <p>## Software</p> <p>### COGEFF calculations: COGEF.py v1.8.0</p> <p>Zenodo release:</p> <p>https://doi.org/10.5281/zenodo.7079733</p> <p>### DFT calculations:</p> <p>Gaussian 16 Rev B [2]</p> <p> </p> <p>## Funding</p> <p>This research was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 377472739/GRK 2423/1-2019 FRASCAL.</p> <p><br> ## References</p> <p>[1] C. R. Wick, E. Topraksal, D. M. Smith, A.-S. Smith, "Evaluating the predictive character of the method of Constrained Geometries Simulate External Force with Density Functional Theory.", Forces in Mechanics, 9, 100143; doi:10.1016/j.finmec.2022.100143</p> <p>[2] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al. Gaussian 16 Rev. B.01, 2016.</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.