Table · dataset · 2024
Comparative analysis of surface phase diagrams in aqueous environment: implicit vs explicit solvation models
Listed in Edmond
This dataset contains relevant data for the paper "Comparative analysis of surface phase diagrams in aqueous environment: implicit vs explicit solvation models" (J. Chem.
Description
Phys. 160, (2024); doi: 10.1063/5.0190304). It consists of two files. dft_data.tar.gz contains the raw DFT data, which is created with pyiron and vasp. phase_diagram.tar.gz contains the pandas table which summarizes the data and the jupyter notebook used to create the figures.
The pandas tables and jupyter notebooks can also be found on github: github.com/eisenforschung/Mg-surface-phase-diagram.
Links
Where it is published
- Dataverse dataset page edmond.mpg.de/dataset.xhtml?persistentId=doi%3A10.17617%2F3.SOOT50 ↗
landing page · from edmond mpdl mpg de
- DOI doi.org/10.17617/3.soot50 ↗
DOI / persistent id · from edmond mpdl mpg de
Catalogue records · 1
- Dataverse API edmond.mpg.de/api/datasets/:persistentId/?persistentId=doi%3A10.17617%2F3.SO… ↗
metadata API · from edmond mpdl mpg de
Topics
- Stated by source
- Materials Science and Engineering · Materials Science and Engineering
- From keywords
- Astronomy & Astrophysics · Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Engineering · Humanities · Life Sciences · Materials Science · Materials Science · Medicine & Health · Ocean & Atmospheric Science · Physics · Social Science
- Inferred from text
- Density functional theory 65% · Physical chemistry 72% · Tabular 65%
Provenance · 2 source records, 26 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Edmond | doi:10.17617/3.SOOT50 | 8 d ago | JSON v1 |
| Edmond | doi:10.17617/3.SOOT50 | 7 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3406 | enrichment · edmond mpdl mpg de | taxonomy-embedding@1.0.0 | title+keywords+description (72%) |
| concepts[field].dataverse_subject:materials-science-and-engineering | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:materials-science-and-engineering | source · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:astronomy | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:computer-science-ai | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:earth-environmental | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:economics-finance | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:materials-science | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:materials-science | mapping · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:medicine-health | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:ocean-atmospheric | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[method].local:method:dft | enrichment · edmond mpdl mpg de | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[modality].local:modality:tabular | enrichment · edmond mpdl mpg de | keyword-concept-rules@1.0.0 | title+description (65%) |
| created_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| description | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /description |
| publication_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| title | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /name |
| updated_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| version_label | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 |