cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.23728/b2share.f1938086c86f4bfc969682c8c641d954
title: Scripts and networks for "Electronic Structure Machine Learning Surrogates without Training"

description: # Scripts for "Electronic Structure Machine Learning Surrogates without Training" This repository contains scripts to reproduce the results of the publication "Electronic Structure Machine Learning Surrogates without Training". Training data has to be downloaded separately. ## DISCLAIMER These scripts were developed and used in a phase of active software development of MALA. Despite being tested, the authors cannot guarantee that using the most recent version of MALA as of writing this README (see requirements) will work without problems. Should problems arise, please do not hesitate to contact the MALA developers. ## Requirements numpy &gt;= 1.20.1 mala &gt;= 1.0.0 ## Contents All folders relating to network training (subfolders of `hyperparameter_optimization_Al256` and the folder `SNAP_analysis_Be128`) will contain three folders relating to the network training: - `weights`: Network weights - `params`: Parameters used for training - `results`: Predictions and actual values of total energies/band energies ### "hyperparameter_optimization_Al256": Hyperparameter optimization comparison for an aluminium supercell This subfolder contains the scripts used for the hyperparameter optimization comparisons. Please note that the training/test of networks was done multiple times, and only the sample scripts are shown here, i.e., the parallelization over the network initializations is not given (and was done using a simple bash script). Each individual hyperparameter optimization technique subfolder contains (at least): - hyperopt.py for the hyperparameter optimization - training.py for the training of a single network - test.py for testing of a single network Further, please note that some hyperparameter optimization techniques required more debugging then others, and so you will find the checkpoint IDs sometimes as "hyperopt01", but also as "hyperopt08". For the comparison of snapshot selection vs. network initialization the "direct_search" scripts have been used, with the network initialization being fixed via "parameters.manual_seed = ...". Parameters/network weights are denoted by runXX (with XX=1...5) and, where it applies, snapYY (YY=0,2,4,6,8). ### SNAP_analysis_Be128: SNAP descriptor surrogate metric With the scripts in this subfolder input data generation for the ACSD analysis as well as the analysis itself can be performed. ### LDOS_analysis_Be128: LDOS quality analysis The script(s) in this subfolder show how the LDOS of a system can be analyzed.
DOI: 10.6084/m9.figshare.20455191.v2
title: Supplemental Table 1 of the genetic diversity and iron metabolism of Staphylococcus hominis isolates originating from bovine quarter milk, rectal feces, and teat apices

description: Multiple comparisons for the interaction term for the statistical analysis for medium * strain (Staphylococcus aureus ATCC 25923 (SA), S. chromogenes (SCH) IM, S. chromogenes TA, S. hominis (SH) QM, S. hominis TA, and S. hominis RF). All isolates are grown in 4 different types of media: an iron-rich medium namely trypticase soy broth (TSB), TSB deprived of iron by adding an iron chelating agent 2-2’bipyridyl (dTSB), iron-deprived TSB supplemented with ferritin derived from equine spleen (dTSBF) and iron saturated recombinant human lactoferrin (dTSBL).
DOI: 10.6084/m9.figshare.21119023
title: Data used in "Stress responses to repeated captures a wild ungulate"

description: Methods are described in detail in "Evaluating animal stress responses to repeated captures: an integrated approach" (published in Scientific Reports): 10.1038/s41598-022-20270-z <br> See readme.txt for details regarding each data set. <br> <br>
DOI: 10.6084/m9.figshare.21119023.v1
title: Data used in "Stress responses to repeated captures a wild ungulate"

description: Methods are described in detail in "Evaluating animal stress responses to repeated captures: an integrated approach" (published in Scientific Reports): 10.1038/s41598-022-20270-z <br> See readme.txt for details regarding each data set. <br> <br>
DOI: 10.15129/cdd1d3fd-c533-49b4-9197-a24b05bc1e3e
title: Supplementary material for "Two-dimensional vibrationally-driven solid particle attractors structures in non-uniformly heated fluid containers"

description: This folder contains the data for the journal article: Two-dimensional vibrationally-driven solid particle attractors structures in non-uniformly heated fluid containers. The files are .cas (case) and .dat (data) files. These where produced with Ansys Fluent 2020R1 and therfore it is recomended that they are opened with this verison of the software. The validation data can be visualised using excel or Matlab.
DOI: 10.5281/zenodo.7121283
title: Spanish Dataset for non-functional requirements classification

description: NFR Spanish dataset is conformed by requirements collected from final degree projects from one University. Manual labeling was performed by 7 annotators in such a way that each requirement had at least 3 labels. The labels were the categories and subcategories of the ISO/IEC 25010 quality model. The label ’No agreement’ was used for requirements with no majority in the labeling process. The final classification of each requirement is based on unanimity or majority. This dataset was created following the FAIR principles.
description: The NFR dataset has 109 requirements labeled with the categories and subcategories of the ISO/IEC 25010 quality model. Contributors: Professionals and Ph.D. students of one University. Limitations: The requirements are based on academic projects written by university students. Ambiguity and lack of details can be found in some cases. The Project dataset has 19 projects.
DOI: 10.5281/zenodo.7121282
title: Spanish Dataset for non-functional requirements classification

description: NFR Spanish dataset is conformed by requirements collected from final degree projects from one University. Manual labeling was performed by 7 annotators in such a way that each requirement had at least 3 labels. The labels were the categories and subcategories of the ISO/IEC 25010 quality model. The label ’No agreement’ was used for requirements with no majority in the labeling process. The final classification of each requirement is based on unanimity or majority. This dataset was created following the FAIR principles.
description: The NFR dataset has 109 requirements labeled with the categories and subcategories of the ISO/IEC 25010 quality model. Contributors: Professionals and Ph.D. students of one University. Limitations: The requirements are based on academic projects written by university students. Ambiguity and lack of details can be found in some cases. The Project dataset has 19 projects.
DOI: 10.5281/zenodo.7124391
title: Water networks in complexes between proteins and FDA-approved drugs

description: Dataset to accompany manuscript - prepared protein-ligand complexes
DOI: 10.5281/zenodo.7124390
title: Water networks in complexes between proteins and FDA-approved drugs

description: Dataset to accompany manuscript - prepared protein-ligand complexes
DOI: 10.5281/zenodo.7124399
title: data_test

description: nothing
description: no
DOI: 10.5281/zenodo.7124398
title: data_test

description: nothing
description: no
DOI: 10.25824/redu/figzro
title: HC12500_water.tab

description: HC12500 performance pumping water
DOI: 10.25824/redu/g6ufee
title: P100_water.tab

description: P100 performance pumping water
DOI: 10.25824/redu/fx6q10
title: HC10000_water.tab

description: HC10000 performance pumping water
DOI: 10.25824/redu/j9fnrd
title: P62_water.tab

description: P62 performance pumping water
DOI: 10.25824/redu/3vwcsy
title: P47_water.tab

description: P47 performance pumping water
DOI: 10.25824/redu/ehd8cc
title: P37_water.tab

description: P37 performance pumping water
DOI: 10.25824/redu/wqqmvd
title: P37_viscous.tab

description: P37 performance pumping viscous fluids
DOI: 10.25824/redu/xju8gm
title: HC12500_viscous.tab

description: HC12500 performance pumping viscous fluids
DOI: 10.25824/redu/urpxti
title: P47_viscous.tab

description: P47 performance pumping viscous fluids
DOI: 10.25824/redu/qofrq3
title: P62_viscous.tab

description: P62 performance pumping viscous fluids
DOI: 10.25824/redu/xhldis
title: P100_viscous.tab

description: P100 performance pumping viscous fluids
DOI: 10.25824/redu/wzjidh
title: HC10000_viscous.tab

description: HC10000 performance pumping viscous fluids
DOI: 10.25824/redu/cgn4fs
title: Fluid Properties.pdf

description: Additional information on fluid properties.
DOI: 10.25824/redu/aqx7sk
title: Performance database of Electrical Submersible Pumps (ESPs) under viscous fluid flow

description: This dataset contains the performance of 6 ESPs models operating with viscous single-phase flow. Data includes measurements of suction and discharge pressure and temperature, mass flow rate, shaft torque and rotational speed. These 6 ESPs models were tested at 1800, 2400, 3000 and 3500 rpm, 11 viscosities ranging between 1273 and 24 cP (1020 to 20 mm2/s). Standard performance curves in water service are also presented for different rotational speeds. In summary, there are 181 best efficiency points (BEPs) and more than 5800 operating conditions. Detailed descriptions of ESPs models, experimental facility, instrumentation, working fluids, test matrix and experimental procedure are presented in the related publication. Additional information on fluid properties is presented in the file "fluid properties.pdf".
DOI: 10.6084/m9.figshare.21173686.v4
title: MASTER DATA of Covid-19 among Indonesian ENT Specialist and Resident after Second Dose of Sinovac Vaccination.xlsx

description: data concerning article related to sinovac vaccine in resident and specialist of otorhinolaryngology in Indonesia
DOI: 10.6084/m9.figshare.21173686.v3
title: MASTER DATA of Covid-19 among Indonesian ENT Specialist and Resident after Second Dose of Sinovac Vaccination.xlsx

description: data concerning article related to sinovac vaccine in resident and specialist of otorhinolaryngology in Indonesia
DOI: 10.6084/m9.figshare.20455191
title: Supplemental Table 1 of the genetic diversity and iron-metabolism of Staphylococcus hominis isolates originating from bovine quarter milk, rectal feces, and teat apices

description: Multiple comparisons for the interaction term for the statistical analysis for medium * strain (Staphylococcus aureus ATCC 25923 (SA), S. chromogenes (SCH) IM, S. chromogenes TA, S. hominis (SH) QM, S. hominis TA, and S. hominis RF). All isolates are grown in 4 different types of media: an iron-rich medium namely trypticase soy broth (TSB), TSB deprived of iron by adding an iron chelating agent 2-2’bipyridyl (dTSB), iron-deprived TSB supplemented with ferritin derived from equine spleen (dTSBF) and iron saturated recombinant human lactoferrin (dTSBL).
DOI: 10.6084/m9.figshare.20455191.v4
title: Supplemental Table 1 of the genetic diversity and iron-metabolism of Staphylococcus hominis isolates originating from bovine quarter milk, rectal feces, and teat apices

description: Multiple comparisons for the interaction term for the statistical analysis for medium * strain (Staphylococcus aureus ATCC 25923 (SA), S. chromogenes (SCH) IM, S. chromogenes TA, S. hominis (SH) QM, S. hominis TA, and S. hominis RF). All isolates are grown in 4 different types of media: an iron-rich medium namely trypticase soy broth (TSB), TSB deprived of iron by adding an iron chelating agent 2-2’bipyridyl (dTSB), iron-deprived TSB supplemented with ferritin derived from equine spleen (dTSBF) and iron saturated recombinant human lactoferrin (dTSBL).
DOI: 10.5519/qd.ukw5oc3x
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.5519/qd.5ta9bbnv
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.7302/0163-c512
title: Seismograms of earthquake pairs in the injection experiment

description: Numerous small and moderate injection-induced earthquakes have been recorded in North America, Europe and Asia. Here we present a detailed analysis about microearthquakes in an in-situ injection-induced earthquake experiment, which provides an unprecedented opportunity to investigate the mechanisms of induced earthquakes. Our analysis illuminates meter-scale earthquake sources distributed in a network of preexisting rock fractures. The majority of induced earthquakes in our analysis happened when injection pressure reached a peak, indicating a direct response of rock fractures to fluid pressure perturbation. But the relatively low ratio of stress drop to crustal strength reveals that a very small fraction of the crustal shear strength is released by earthquakes, supporting the previous notion that fluid injection induces large aseismic deformation during the experiment. ;Citation for dataset: Huang, Y., De Barros, L. (2019). Seismograms of earthquake pairs in the injection experiment [Data set]. University of Michigan - Deep Blue.
description: The seismic data is collected from an injection experiment at 280 m depth within the Low Noise Underground Laboratory facility (LSBB, http://lsbb.eu) in France (Guglielmi et al, 2015). A series of eleven injection tests were performed to reactivate selected geological features belonging to the damaged zone (20 m thick) of a kilometer-long inactive fault (Figure 1). A borehole probe, called SIMFIP (Guglielmi et al., 2014), was used to inject water into 2.4 m long sections isolated between packers in vertical boreholes. At the injection point, this probe was also used to monitor the fluid pressure, the flowrate and the deformation through optical fiber sensors. To monitor seismicity, 14 vertical and 8 3-component accelerometers were set on the gallery floor and on adjacent boreholes, respectively, at distances of 3-20 meters from the injection. These 10Hz-4kHz sensors allow the analysis of the seismicity in a broad frequency range. For more details about this experiment, we refer the reader to Duboeuf et al. (2017) and De Barros et al. (2018). We use seismic data recorded by the vertical component of the 22 sensors at a rate of 10000 samples/s to carry out a spectral ratio analysis of events with highly-similar waveforms (Abercrombie, 2015
description: Huang et al., 2016). We cross-correlate waveforms of previously detected earthquakes, including both P– and S– waves filtered between 200 and 2000 Hz, and identify pairs of earthquakes that have cross-correlation coefficients higher than 0.8 at more than 3 stations.
DOI: 10.7302/ck13-8r11
title: Dataset for Impacts of Spatially Varying Eddy Diffusion in the Lower Thermosphere on the Ionosphere and Thermosphere using GITM - Sensitivity Study

description: The goal of this research study is to understand the sensitivity of the IT region to the spatial variation of Kzz. This is done using the IT model, GITM, with different settings and spatial distributions for Kzz. We introduce latitudinal bands (longitudinally uniform) of 30 degrees width at equatorial and polar latitudes during different seasons similar to the previous observations in literature. We investigate the mechanisms through which a non-uniform global distribution of Kzz can alter the dynamics and thermal structure of the thermosphere, and how these effects compare to when a globally uniform value of Kzz is used.
description: The GITM simulations used in this study are run for 15 - 17 days depending on the month. We only attach the files for the last 1-2 days of the simulations, in accordance with the plots in the manuscript. This is done because GITM takes ~10 - 12 days to achieve diurnal reproducibility. Three time periods are chosen for this analysis: around March Equinox (2010/03/15 - 2010/04/02), around June Solstice (2010/06/15 - 2010/07/02), and around December solstice (2010/12/15 - 2010/12/30). We use time-varying geomagnetic indices (F10.7, IMF, HP) representing realistic conditions. In the manuscript, the results are primarily shown as the differences between perturbed simulations with spatially varying Kzz and control simulations with globally uniform Kzz. These are collectively referred to as ”configurations”. Thus, each directory in the dataset corresponds to a specific configuration with control and perturbed simulations in the respective subdirectories. More details about each configuration are summarized in Table 1 of the manuscript.
DOI: 10.7302/gkqx-rc70
title: Apatite fission track thermochronometry data from the Eastern Greater Caucasus, Azerbaijan

description: Apatite fission track thermochronometry data were collected from the Eastern Greater Caucasus orogen, Azerbaijan.  Thermochronometry data constrain the history of exhumation and deformation of rocks within the orogen, which is an active accretionary prism.  Thermochronometry data record the timing of cooling of a rock sample beneath a given closure temperature.  Given an assumed or inferred geothermal gradient, thermochronometric ages can be used to infer exhumation rates and make interpretations about rates of deformation in orogens.  The apatite fission track data presented here are analyzed in concert with apatite (U-Th)/He and zircon (U-Th)/He ages reported in Tye et al., in prep., to characterize the exhumation history of the Eastern Greater Caucasus.
description: Uranium-238 undergoes spontaneous fission, leaving fission tracks in apatite grains, which incorporate uranium. These fission tracks are annealed over geologic timescales at temperatures greater than approximately 110 degrees C, so measuring the populations of fission tracks in natural apatite grains can constrain the time-temperature history of the apatites. Apatite grains were separated using standard magnetic and heavy liquid separation techniques. Grains were mounted and polished, then fission tracks were counted and used in combination with uranium concentrations inferred from induced fission (University of Arizona) or laser ablation inductively coupled plasma mass spectrometry (Apatite to Zircon, Inc.) to infer thermochronometric ages.  Samples H3, H5, S1, S2, and S3 were analyzed at the University of Arizona using the external detector method in 2018 (https://sites.google.com/site/arizonaftlab/home?authuser=0). Samples N1, N2, L2 were analyzed at Apatite to Zircon, Inc. in 2008-2010 using laser ablation inductively coupled plasma mass spectrometry to characterize apatite chemistry.
DOI: 10.7302/n909-mt98
title: Literature search files for review on counting interventions to reduce the incidence of retained surgical instruments

description: The search data supports a literature review project on counting interventions to reduce the incidence of retained surgical instruments. The data included in the dataset are the reproducible search strategies (txt file) and the exported results of all citations from all databases (txt, ris, and.nbib files). These searches and exported result files contain all citations originating from the database searches that were considered for inclusion. 
description: Comprehensive searches were run in PubMed, Embase, CINAHL, and Scopus. The search strategies were documented, as were the complete result sets from all searches. The resulting citations were moved to the citation manager Endnote X9 (Clarivate Analytics). Duplicates were removed in the program and results were exported to Rayyan for screening.
DOI: 10.7302/rrws-xc78
title: Supply Chain data for iron ore to finished good in the U.S.

description: Our work seeks to better understand the financial risks to corporate operations as a basis for exploring alternative public-private investment strategies. We applied network analysis to model financial relationships within this sector and its connectedness to primary commodities transported on the Great Lakes. The financial network maps were used to quantitatively analyze the industry risk exposure using corporate financial metrics and to query the financial interdependencies of companies relative to the Great Lakes waterway. Results demonstrate that inventory turnover ratio is a robust proxy to quantify weighted financial risks of water dependency across the entire supply chain network.

All data was manually collected from the Bloomberg Terminal and FactSet which  are licensed by the University of Michigan.  The SPLC module in the Terminal restricts data download and information must be captured manually.   All data was collected from September-November 2018. 
description: We identified customer-supplier relationship using the Bloomberg Terminal, a financial database which provides access to publicly disclosed information.  We captured supply chain information for year-end 2017 which are visible in the SPLC module within the Bloomberg Terminal.  Collection began with the three iron ore producers in the United States
description: Cleveland-Cliffs (CLF), US Steel (X), and ArcelorMittal (MT).  We accessed the SPLC module for those firms and manually recorded all customer-supplier relationships along with the dollar value (Value in millions) and percent of supplier revenue.  Some relationships exist where a company is full subsidiary of another.  In those instances, we recorded the relationship and reflect value as "Sub."  Some sales to foreign firms are not publicly disclosed and are recorded as "Unk" in the dataset.   We expanded the dataset to include all customer and supplier relationships for each firm through the entire value chain to finished goods producers, for example, appliance and auto manufacturers.  

We captured inventory turnover ratio for each company identified in the dataset using the FactSet database.  We captured inventory turnover ratios for 2017 as well as the 5-year average ending in 2017.
DOI: 10.7302/y2qt-7f47
title: Lake spray aerosol emissions dataset

description: this dataset is the output of WRF-Chem model for several simulations.
description: We develop a new, wind-driven lake spray aerosol (LSA) emissions parameterization that resolves both particle size and chemical composition, and investigate the impact of these emissions on regional chemistry in the Great Lakes region. We conduct WRF-Chem simulations for November 2015, a time period with high LSA emissions.
DOI: 10.7302/tsrd-ty94
title: Moore-speaking (Gur, Mali) village photos

description: Images of villages in Mali in which Moore (Gur family) is the primary language. Each file name contains important information about the photos, and are structured thus: LanguageFamily_Language_IdentificationNumber_GeographicCoordinate_Description_Date_InitialsOfThePhotographer
description: Photography