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76 results for “Potential energy”
Figure 2 in Assessment of the Renewable Energy Potential in the Republic of Adygeya
Figure 2. Assessment of the wind energy gross and technical potential on the territory of the Republic of Adygeya based on NASA SSE data (Stackhouse et al. 2016).
Figure 1 in Assessment of the Renewable Energy Potential in the Republic of Adygeya
Figure 1. Distribution of the average annual wind speed (m/s) at the height of meteorological measurements on the territory of the Republic of Adygeya (Atlas…, 2005).
Supporting information for a multifidelity neural network formulation for molecular potential energy surfaces
<p>This is a supplementary information for our paper titled "<em>Multifidelity neural network formulations for prediction of quantum chemistry potential energy surfaces</em>"</p> <p>Supplemental information includes two data files corresponding to the complete sets of low and high fidelity training data used in numerical experiments. Format is JavaScript Object Notation (JSON).</p> <p>1. low_fidelity_training_data.json contains 74000 records</p> <p>2. high_fidelity_training_data.json contains 36988 records</p> <p>Each record consists of a numerical id ("id"), (x,y,z) position tuples ("geometry") for C5H5 ordered as 5 carbon atoms followed by 5 hydrogen atoms, and corresponding potential energy ("energy").</p> <p>Source: normal mode sampling around 2 wells, 1 transition state, and a set of IRCs as depicted in Figure 2.</p> <p>Usage: subsets of this data were used as needed to define different data amounts and different subset randomizations in Figures 5 through 8.</p>
Potential energy surfaces and rovibrational line lists for thiirane
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiirane and its fully deuterated isotopologue. Rovibrational line list (ASCII) for both molecules obtained from RVCI calculations. Data refer to the publication <em>Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue</em> (https://doi.org/10.1016/j.saa.2023.123083).</p>
The potential impact of climate change on European renewable energy droughts
<p>The file contains a supplementary material for an article entitled <em>The potential impact of climate change on European renewable energy droughts</em> (currently under review):</p> <p>The projected change of the total number of drought days for a wind, solar and hybrid generator in relation to the reference period as predicted by the models considered</p> <p> </p>
Data for Potential feeding sites for seabirds and marine mammals reveal large conflicting areas with offshore wind energy development worldwide
<p>This dataset contains;</p> <p>1) The dataset (sample_point_data.Rdata) to develop the Structural Equation model </p> <p>2) The spatial tiff bivariate maps for small-ranged seabird and marine mammals and fish and zooplankton biomass respectively</p> <p>3) The Potential Feeding Sites likelihood map in a tiff format</p> <p>4) The global power density at 200m </p> <p>5) Dataset of risk category and corresponding values and coordinates for spatial representation</p>
Sample Records. Citizen Science and Citizen Energy Communities: A Systematic Review of Potential Alliances for SDGs
<p>Sample Records. Citizen Science and Citizen Energy Communities: A Systematic Review of Potential Alliances for SDGs</p>
Data set on Energy Efficiency potentials on top of reference scenarios
<p>As it is not possible to include the entire dataset in this report, we only include the Energy Efficiency potentials for Austria. The full dataset, showing the savings potentials for all EU27 (and UK) countries, is available upon request to the project coordinator.</p>
Plasma potential (triangle dots) at 70 mm from the plasma collector and mean energy of electrons (circle dots) obtained from the current-voltage characteristic of the Langmuir probe
<p>Plasma potential (triangle dots) at 70 mm from the plasma collector and mean energy of electrons (circle dots) obtained from the current-voltage characteristic of the Langmuir probe</p>
MP2 potential energy surface of HeH2p
<p><strong>MP2 potential energy surface of HeH2p</strong><br><br>Authors: L.I. Vazquez-Salazar and M. Meuwly<br><br>This repository contains the data to construct the potential energy surface at MP2 level with the basis set aug-cc-pVTZ for the HeH_{2}^{+} system obtained with the MOLPRO software. Inside the folder, detailed instructions are available.</p><p><strong>Contact</strong><br><br>For any questions, please contact Markus Meuwly (m.meuwly@unibas.ch) or Luis Vazquez-Salazar (luisitza.vazquezsalazar@unibas.ch) <br><br><br><strong>Reference</strong><br>Horn, K. P., Vazquez-Salazar, L. I., Koch, C. P., & Meuwly, M. (2023). Improving Potential Energy Surfaces Using Experimental Feshbach Resonance Tomography. arXiv preprint arXiv:2309.16491.</p>
Potential energy surface and rovibrational line lists for thiopropynal
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiopropynal. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication <em>Rovibrational calculations without model Hamiltonians: the infrared and microwave spectra of thiopropynal (https://doi.org/<span>10.1002/qua.27378</span>).<br></em></p>
Graph Neural Network for Metal Organic Framework Potential Energy Approximation
<p>Data set consists of 50,000 different configurations for the Metal Organic Framework (MOF) FIGXAU. Was generated by randomly modifying the positions of the atoms and doing an SCF relaxation on each configuration.</p>
Dataset for interface calculations as BSON mongodump and JSON formats for the publication: "High-throughput generation of potential energy surfaces for solid interfaces"
<p>This dataset that contains the results presented in the journal article entitled "High-throughput generation of potential energy surfaces for solid interfaces" that was published in Volume 207 of the Elsevier journal Computational Materials Science.</p> <p>The dataset consists of a dump of a MongoDB database with a single collection that contains data on 6 solid interfaces including the generalized stacking fault energies, corrugation, interface distances and adhesion sites for the film and the substrate at minimum and maximum adhesion energy configurations, and images of the full potential energy surface (PES).</p> <p>The data is served in two different formats; a BSON mongodump folder that can be restored to a MongoDB instance using the mongorestore tool, and additionally as simple .json files. The contents are identical and the users are encouraged to choose the format that is convenient for them.</p>
A neural network-based four-body potential energy surface for parahydrogen
<p>We created an isotropic <em>ab initio</em> four-body potential energy surface (PES) for parahydrogen.<br>The energies were calculated using the CCSD(T) method, with an AVDZ atom-centred basis set.</p> <p>This repository contains the input and output files for the ab initio calculations.</p> <p>A detailed description of the data is provided in the README.md file.</p>
Potential energy surfaces and rovibrational line lists for cyclopropenethione
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of cyclopropenethione. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication <em>Hunting for sulfur-containing molecules in space: a spectroscopic characterization of cyclopropenethione based on high-level ab initio calculations </em>(https://doi.org/10.3847/1538-4357/ad73a0).</p>
Research data for "Exploring the energy landscape of aluminas through machine learning interatomic potential"
<p>This dataset supports the paper "Exploring the energy landscape of aluminas through machine learning interatomic potential". The paper is online here:</p> <p>The following folders are provided:</p> <ul> <li><em>classical_potential_files</em>: Contains all the empirical potentials used in this study.</li> </ul> <p> </p> <ul> <li><strong><em>crystal_structure_file</em></strong>: Contains structural files of aluminas with various crystal structures, which can be distinguished by their respective filenames. Configurations of alumina with partially occupied cation sites can be obtained from the references provided in the supplementary materials of our article.</li> </ul> <p> </p> <ul> <li><strong><em>lowest_E-config</em></strong>: The files named <code>poscar_{0..19}</code> represent the 20 structure files identified through our developed structural search workflow in conjunction with the final NEP of Aluminas. These structures exhibit different distributions of Al cation occupancy sites. The suffix numbers in the file names indicate that these 20 structures are arranged in ascending order based on their corresponding energy values after structural relaxation using the NEP. In other words, <code>poscar_0</code>, after structural optimization, has the lowest energy among these 20 configurations. Additionally, we have included the CIF files for the crystal structures with partial occupancies provided by the Smrcok model in this folder.</li> </ul> <p> </p> <ul> <li><strong><em>the_final-dataset_alumina</em></strong>: This folder contains all the relevant files for training the final NEP of Aluminas, including the final training dataset named <code>train.xyz</code>, the training parameter file <code>nep.in</code>, and log files. The file <code>nep.txt</code> refers to the final NEP of Aluminas. </li> </ul> <p> </p> <ul> <li><strong><em>various_test-datasets</em></strong>: This folder provides all the test datasets used for testing the final NEP of Aluminas. We have categorized them into four types based on composition: clusters, amorphous structures, crystals, and datasets with physically unallowed configurations that exhibit nearest-neighbor cation occupancy according to the Smrcok model.</li> </ul> <p>Additionally, for ease of retrieval, we have placed the file for the final NEP of aluminas in the main directory and named it <code>nep_3335.txt</code>, where the suffix indicates that the final training dataset <code>train.xyz</code> contains 3,335 structures. This file is identical to the file named <code>nep.txt</code> located in the folder <code>the_final-dataset_alumina</code>.</p>
Assessing many-body methods on the potential energy surface of the H2_2 hydrogen dimer
<p>Density functional theory, RPA, and quantum Monte Carlo datasets produced for the "Assessing many-body methods on the potential energy surface of the H2_2 hydrogen dimer" paper submitted to the Journal of Chemical Physics and to the arXiv (https://arxiv.org).</p>
Potential energy surface and rovibrational line list for H2CS
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of H2CS. Line list (ASCII) for H2CS obtained from RVCI calculations. Data refer to the publication "Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations" (<a href="https://doi.org/10.1063/5.0129828">https://doi.org/10.1063/5.0129828</a>).</p>
Potential energy surfaces and rovibrational line lists for propynal
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of propynal. Line list (ASCII) for propynal obtained from RVCI calculations. Data refer to the publication "A theoretical study of propynal under interstellar conditions and beyond, covering low frequency infrared spectra, spectroscopic constants and hot bands" (<a href="https://doi.org/10.1093/mnras/stad251">https://doi.org/10.1093/mnras/stad251</a> ).</p>
Potential energy surfaces and rovibrational line lists of diazophosphane
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of diazophosphane. Line list (ASCII) for diazophosphane obtained from RVCI calculations. Data refer to the publication "Spectroscopic characterization of diazophosphane - a candidate for interstellar observations" (https://doi.org/10.3847/1538-4357/acc9ad)</p>
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Allen Brain Atlas
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Annotated Behaviour and Observability Dataset (ABODe)
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DANDI Archive for NWB datasets
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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.