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30 results for “formation energy”
2746-node Polish Energy System Data of Transmission and Voltage Constraints Contribution to the Formation of LMP
<p>This is the dataset that is used for the original article: "Contribution of Transmission and Voltage Constraints in the Formation of Locational Marginal Prices"</p> <p> </p> <p>MATPOWER is required. The dataset obtained by MATPOWER ver6.0 tool [1].</p> <p>Run run_matpower_acopf.m in MATLAB to start AC OPF. Offers should be saved in the MATLAB search path. Results of AC OPF are saved in bus, branch and gen files. Column names correspond to MATPOWER case file.</p> <p>Price-bonding factors are saved in lambda_P_PBF and lambda_Q_PBF. Ones in MP, MQ columns correspond to marginal nodes for real and reactive power respectively. Ones in CV, CD columns correspond to controlled voltage magnitude and phase respectively. </p> <p>Acronyms in column names:</p> <ul> <li>C(N) - bidding price of a marginal generator at node N </li> <li>Fmax(N) - maximum allowable real power throught line N, where N - index number of a line in branch.csv with binding constraint</li> <li>LAMP_P - LMP for real power</li> <li>LAM_Q - LMP for reactive power</li> <li>PBF - price-bonding factor</li> <li>TC - transmission constraint</li> <li>VC - voltage constraint</li> <li>V(N) - maximum (minimum) allowed voltages at node N</li> </ul>
The energy landscape for R-loop formation by the CRISPR-Cas Cascade complex - Minimal Dataset
<p>Minimal Dataset for "The energy landscape for R-loop formation by the CRISPR-Cas Cascade complex", published at <a href="https://www.nature.com/nsmb/">NSMB</a>.</p>
Simulation systems of: "Free energies of membrane stalk formation from a lipidomics perspective"
<p><strong>Simulation systems of: </strong></p> <p>Free energies of membrane stalk formation from a lipidomics perspective</p> <p>Chetan S. Poojari, Katharina C. Scherer, Jochen S. Hub</p> <p>Nature Communications, 12, 6594 (2021), <a href="https://doi.org/10.1038/s41467-021-26924-2">https://doi.org/10.1038/s41467-021-26924-2</a></p> <p> </p> <p><strong>First published as a preprint manuscript in BioRxiv as:</strong></p> <p>Free energies of stalk formation in the lipidomics era</p> <p>Chetan S. Poojari, Katharina C. Scherer, Jochen S. Hub,</p> <p>BioRxiv, https://www.biorxiv.org/content/10.1101/2021.06.02.446700v1, 2021</p> <p>The archive contains</p> <ul> <li>starting conformations of double-membrane systems</li> <li>topologies</li> <li>MD parameter files</li> </ul> <p>Running the simulations requires a modified version of GROMACS, which implements the chain coordinate available at GitLab:</p> <p><a href="https://gitlab.com/cbjh/gromacs-chain-coordinate">https://gitlab.com/cbjh/gromacs-chain-coordinate</a></p>
Neural Networks for Structure-Informed Prediction of Formation Energy (employed in SIPFENN)
<p>pySIPFENN Documentation: <a href="https://pysipfenn.org">pysipfenn.org</a></p> <p>pySIPFENN GitHub: <a href="https://github.com/PhasesResearchLab/pySIPFENN">git.pysipfenn.org</a></p> <p>Original SIPFENN Paper: <a href="https://doi.org/10.1016/j.commatsci.2022.111254">10.1016/j.commatsci.2022.111254</a></p> <p> </p> <p>Network Changelog:</p> <p>V 0.10 - All models moved to the open ONNX format for improved interchangeability; NN30 neural network similar to NN20 but accepting the new KS2022 feature vector; Python code migrated to public GitHub repository.</p> <p>V 0.9 - Python code updated to the release version; paper published</p> <p>V 0.8 - Python code (beta) to run models included</p> <p>V 0.7 - Original upload of development models </p> <p> </p> <p>Selected works with SIPFENN alongside DFT and experiments:</p> <p>- <a href="https://doi.org/10.1016/j.actamat.2021.117448">10.1016/j.actamat.2021.117448</a></p> <p>- <a href="https://doi.org/10.1038/s41598-021-03578-0">10.1038/s41598-021-03578-0</a></p> <p> </p> <p>SIPFENN Abstract (original publication, 2021):</p> <p>In recent years, numerous studies have employed machine learning (ML) techniques to enable orders of magnitude faster high-throughput materials discovery by augmentation of existing methods or as standalone tools. In this paper, we introduce a new neural network-based tool for the prediction of formation energies based on elemental and structural features of Voronoi-tessellated materials. We provide a self-contained overview of the ML techniques used. Of particular importance is the connection between the ML and the true material-property relationship, how to improve the generalization accuracy by reducing overfitting, and how new data can be incorporated into the model to tune it to a specific material system.<br> <br> In the course of this work, over 30 novel neural network architectures were designed and tested. This lead to three final models optimized for (1) highest test accuracy on the Open Quantum Materials Database (OQMD), (2) performance in the discovery of new materials, and (3) performance at a low computational cost. On a test set of 21,800 compounds randomly selected from OQMD, they achieve mean average error (MAE) of 28, 40, and 42 meV/atom respectively. The second model provides better predictions on materials far from ones reported in OQMD, while the third reduces the computational cost by a factor of 8.<br> <br> We collect our results in a new open-source tool called SIPFENN (Structure-Informed Prediction of Formation Energy using Neural Networks). SIPFENN not only improves the accuracy beyond existing models but also ships in a ready-to-use form with pre-trained neural networks and a user interface. </p> <p> </p> <p>Contacts:</p> <p>- Adam Krajewski: ak@psu.edu</p> <p>- Prof. Zi-Kui Liu: zxl15@psu.edu</p>
A dataset of DFT-computed oxygen vacancy formation energies of metal oxides
<p>This dataset contains DFT-computed oxygen vacancy formation energies of different oxygen sites in over 1000 metal oxides present on the Open Quantum Materials Database (OQMD). Entries in the Data.csv file are indexed using the OQMD entry ID of the pristine structure, and list, alongside the oxygen vacancy formation energy, a number of other properties used as features in machine learning models. An exemplary code allowing to test the performance of a random forest regressor using different sets of features to predict the vacancy formation energy, as a function of training set size, is provided in Test_Models.py. More details on the dataset and machine learning models can be found in: arXiv:2309.01160. </p><p> </p><p><strong>Acknowledgments</strong></p><p>The work was funded by the U.S. Department of Energy under Grant DE-EE0008089. S. G. acknowledges the Air Force Office of Scientific Research for support under Award No. FA9550-18-1-0136 (OQMD database). A. G. acknowledges the Center for Hierarchical Materials Design (ChiMaD) under Award No. 70NANB19H005 (ML models). A. J.A. S.-C. acknowledges the financial support to National Agency for Research and Development (ANID)/DOCTORADO BECAS CHILE/2018 - 56180024. A. J.A. S.-C. and T. L. acknowledge funding from the Toyota Research Institute through the Accelerated Materials Design and Discovery program (ML representations). The data was produced relying on the computing power provided by Quest high performance computing facility at Northwestern University.</p>
Data from: Free energy analysis of peptide-induced pore formation in lipid membranes by bridging atomistic and coarse-grained simulations
Open the record for dataset details and reuse information.
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in recent past climate, Kortrijk Kennedy Park, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Kortrijk Kennedy Park (50°48'2"N 3°16'13" E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the recent past period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in recent past climate, Antwerp Berchem, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Antwerp Berchem (51°12'00"N 4°26'24" E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the recent past period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in future climate (2069-2098, RCP 8.5), Sint-Katelijne-Waver, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Sint-Katelijne-Waver (51°3'25"N 4°11'24" E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098, RCP 8.5 climate change scenario) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the future period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in future climate (2069-2098, RCP 8.5), Uccle KMI, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Uccle KMI (50°47'49"N, 4°21'29" E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098, RCP 8.5 climate change scenario) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the future period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in future climate (2069-2098, RCP 8.5), Leuven City centre, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Leuven City Centre (50°52'48"N 4°42'0" E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098, RCP 8.5 climate change scenario) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the future period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in future climate (2069-2098, RCP 8.5), Leuven Casa Blanca, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Casa Blanca neighbourhood Leuven (50°52'48"N, 4°43'48"E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098, RCP 8.5 climate change scenario) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the future period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in recent past climate, Leuven Casa Blanca, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of the Casa Blanca Neighbourhood Leuven (50°52'48"N 4°43'48"E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the recent past period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in recent past climate, Uccle KMI, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of Uccle KMI (50°47'49"N 4°21'29" E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the recent past period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</p>
Weather dataset (Typical Downscaled Year, Extreme Cold Year, Extreme Warm Year) for building energy simulations (.epw format) in recent past climate, Leuven City centre, Belgium
<p>Typical Downscaled Year (TDY), Extreme Cold Year and Extreme Warm Year based on the methodology of Nik (2016), is extracted for the location of city centre of Leuven (50°52'48"N, 4°42'0"E) from the EC-Earth driven convection-permitting climate model COSMO-CLM for the Belgian domain extended with land-surface scheme TERRA_URB(v2.0) making use of the SURY (Semi-empirical URban canopY) parameterization ( Wouters et al. 2016). The integrations are identical to the ones which are described in Vanden Broucke et al. (2019). The climate model has a spatial resolution of 2.8 km and an hourly temporal resolution and is available for the recent past (1976-2004) and future (2070-2098) as 30-year datasets. For this dataset, the TDY, ECY, and EWY are extracted for the recent past period. A bias correction is applied for the following variables: temperature (as described in Ramon et al. 2020), solar radiation and relative humidity as described in Ramon et al. (202X).</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>
Influence of Adaptive Coupling Points on Coalition Formation in Multi-Energy Systems: Simulation Result Tables
<p>The dataset contains the result tables used for the paper "Influence of Adaptive Coupling Points on Coalition Formation in Multi-Energy Systems". </p> <p>Short description of the tables:</p> <ul> <li>all_in_one_tab.csv: contains all calculated metrics and attributes of the graph over time and adaptation rate</li> <li>event_tab.csv: contains all toggle events of the coupling points</li> <li>impact_dict.csv: contains the calculated impact values for every coupling point</li> <li>node_region.csv: contains region attributes for every node over adaptation rate</li> <li>static_component_properties.csv: contains static attributes </li> <li>static_node_component_properties.csv: contains static node attributes</li> </ul>
Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations
Open the record for dataset details and reuse information.
example perturbation free energy data (GROMOS format)
<p>example perturbation free energy data used to show the usage of the simulation update scheme feature of the SMArt toolkit - available at https://github.com/drazen-petrov/SMArt</p> <p>data contains:</p> <p>GROMOS format: perturbation of a histone tail H3K4 lysine trimethylation mark bound to the Sp100C PHD finger</p>
Supporting Information for "Where does the energy go during the interstellar NH3 formation on water ice? A computational study"
<p>Supplementary Material consisting of:</p> <ol> <li> The energetics of the gas-phase reactions for both the H-additions and H-abstractions,</li> <li> The evolution with time of the total, potential and kinetic energies of the studied processes</li> <li> Results of the NVE AIMD simulations for the NH<sub>3</sub> formation from Pos2</li> </ol>
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