Data · dataset · 2019
Thermalized (350K) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features
Listed in CaltechDATA
MOB-ML features, HF energies, pair correlation energies, and geometries.
Description
Data are provided for water, a dataset of alkanes, the QM7b dataset, and a subset of GDB13. File updated 2019-09-04 to add missing energy.dat to qm7b_T folder
Links
Where it is published
- CaltechDATA record data.caltech.edu/records/waft4-tww64 ↗
landing page · from data caltech edu
- DOI doi.org/10.22002/d1.1177 ↗
DOI / persistent id · from data caltech edu
Catalogue records · 1
- InvenioRDM API data.caltech.edu/api/records/waft4-tww64 ↗
metadata API · from data caltech edu
Topics
- Stated by source
- machine learning · Quantum Chemistry
- From keywords
- Chemistry · Computer Science & AI · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Machine learning · Physics · Social Science
Provenance · 1 source records, 17 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| CaltechDATA | waft4-tww64 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].anzsrc:group:4611 | mapping · data caltech edu | vocabulary-mapper@1.0.0 | keywords['Machine Learning'] |
| concepts[field].local:field:chemistry | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:engineering | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:humanities | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:physics | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[field].local:field:social-science | mapping · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[topic].invenio_subject:data_caltech_edu:machine-learning | source · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| concepts[topic].invenio_subject:data_caltech_edu:quantum-chemistry | source · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| description | source · data caltech edu | connector:data_caltech_edu@1.0.0 | /metadata/description |
| publication_date | source · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| title | source · data caltech edu | connector:data_caltech_edu@1.0.0 | /metadata/title |
| updated_date | source · data caltech edu | connector:data_caltech_edu@1.0.0 | |
| version_label | source · data caltech edu | connector:data_caltech_edu@1.0.0 |