Structure · dataset · 2021
QM Dataset for Atomic Multipoles
Listed in ETH Zürich Research Collection
A dataset of 1'013'949 conformations featuring 311'781 molecules covering elements {H, C, N, O, F, S, Cl} with up to 20 heavy atoms including potential energies, gradients, and MBIS multipoles.
Description
The first part contains molecules taken from ChEMBL, part 2 contains molecules taken from GDB11 and a dimer dataset. The electrostatic potential surfaces are provided for the molecules in the test set (see associated publication for details).
Conformations were generated with RDKit and calculations were run with PSI4. Level of Theory: PBE0-D3BJ/def2-TZVP
Links
Where it is published
- ETH Zürich Research Collection record hdl.handle.net/20.500.11850/509052 ↗
landing page · from research collection ethz ch
- DOI doi.org/10.3929/ethz-b-000509052 ↗
DOI / persistent id · from research collection ethz ch
Catalogue records · 1
- OAI-PMH record research-collection.ethz.ch/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Awww.… ↗
metadata API · from research collection ethz ch
Topics
- From keywords
- Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Materials Science · Mathematics & Statistics · Medicine & Health · Physics · Psychology & Behavioral Science · Social Science
- Inferred from text
- Theoretical and computational chemistry 75%
Provenance · 1 source records, 19 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ETH Zürich Research Collection | oai:www.research-collection.ethz.ch:20.500.11850/509052 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].anzsrc:group:3407 | enrichment · research collection ethz ch | taxonomy-embedding@1.0.0 | title+keywords+description (75%) |
| concepts[field].local:field:chemistry | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:engineering | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:humanities | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:mathematics-statistics | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:physics | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:psychology-behavioral | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:social-science | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| description | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/description |
| license | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/rights |
| publication_date | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| title | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/title |