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http://arks.princeton.edu/ark:/88435/dsp019g54xm81wFull metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor | Ghosh, Raja | - |
| dc.contributor | Panagiotopoulos, Athanassios | - |
| dc.contributor | Paesani, Francesco | - |
| dc.contributor.author | Yue, Shuwen | - |
| dc.contributor.author | Riera, Marc | - |
| dc.date.accessioned | 2022-03-30T13:18:53Z | - |
| dc.date.available | 2022-03-30T13:18:53Z | - |
| dc.date.created | 2022-03-17 | - |
| dc.date.issued | 2022-03-30 | - |
| dc.identifier.uri | http://arks.princeton.edu/ark:/88435/dsp019g54xm81w | - |
| dc.identifier.uri | https://doi.org/10.34770/1yv3-0a21 | - |
| dc.identifier.uri | https://app.globus.org/file-manager?origin_id=dc43f461-0ca7-4203-848c-33a9fc00a464&origin_path=%2F1yv3-0a21%2F | - |
| dc.description | This dataset is too large to download directly from this item page. You can access and download the data via Globus at this link: https://app.globus.org/file-manager?origin_id=dc43f461-0ca7-4203-848c-33a9fc00a464&origin_path=%2F1yv3-0a21%2F (See https://docs.globus.org/how-to/get-started/ for instructions on how to use Globus; sign-in is required). | en_US |
| dc.description.abstract | This dataset comprises of data associated with the publication "Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases", which can be found at https://doi.org/10.1063/5.0080061. The data includes calculations for a Many-Body decomposition, virial coefficient calculations, orientational molecular scan energies, potential energy fields, correlation plots of training and testing data, vapor-liquid equilibrium simulations, liquid density simulations, and solid cell simulations. | en_US |
| dc.description.sponsorship | The work of S.Y. and A.Z.P. was supported as a part of the Computational Chemical Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0002128, and Chemistry in Solution and at Interfaces (CSI) Center, Award No. DE-SC0019394. M.R., R.G., and F.P. were supported by the U.S. Department of Energy through Award No. DE-SC0019490. Computing resources were provided by the Princeton Institute for Computational Science and Engi- neering, the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and the Triton Shared Computing Cluster (TSCC) at the San Diego Supercomputer Center (SDSC). | en_US |
| dc.description.tableofcontents | MBco2README.txt (navigate to the Globus endpoint for all other files) | en_US |
| dc.language.iso | en_US | en_US |
| dc.publisher | Princeton University | en_US |
| dc.relation.isreferencedby | https://doi.org/10.1063/5.0080061 | en_US |
| dc.rights | Every file containing Python or C++ source code is licensed as software. See LICENSE.txt for details. All other files are under CC0 1.0 Universal - no rights reserved (https://creativecommons.org/publicdomain/zero/1.0/). | en_US |
| dc.subject | CO2 | en_US |
| dc.subject | data-driven models | en_US |
| dc.subject | thermodynamic properties | en_US |
| dc.subject | liquid phase | en_US |
| dc.subject | vapor-liquid equilibrium | en_US |
| dc.subject | gas phase | en_US |
| dc.title | Data from "Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases" | en_US |
| dc.type | Dataset | en_US |
| Appears in Collections: | Research Data Sets | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| MBco2README.txt | 4.64 kB | Text | View/Download |
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