Data · dataset · 2026
Fine-Tuned Machine-Learning Potential for Accurate Description of Mn$_x$O$_y$H$_z$ Clusters on Cobalt Surfaces
Listed in RADAR and RADAR4Memory — shown once because both records carry DOI 10.35097/k9kebu3yb0cc8xcm
In this document, we present a fine-tuned version of the universal machine-learning po- tential (uMLP) CHGNet to accurately model MnxOyHz clusters on fcc-Co Surfaces.
Description
The pdf file explaining the procedure is divided in three sections: the first specifies the density functional theory (DFT) settings employed for the single-point (SP) calculations used for structures labeling, the second is related to the creation of the structure database and the third to the training procedure.
The structural database file used for the fine-tuning procedure is provided as both an ase .db and .json file.
Links
Where it is published
- DOI doi.org/10.35097/k9kebu3yb0cc8xcm ↗
DOI / persistent id · from radar service eu de
Catalogue records · 1
- OAI-PMH record radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=oai_dc&identifier… ↗
metadata API · from radar service eu de
Topics
- From keywords
- Chemistry · Chemistry · Density functional theory · Density functional theory · Earth & Environmental Science · Earth & Environmental Science
- Inferred from text
- Computational chemistry 77%
Provenance · 2 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RADAR | 10.35097/k9kebu3yb0cc8xcm | 8 d ago | JSON v1 |
| RADAR4Memory | 10.35097/k9kebu3yb0cc8xcm | 8 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].anzsrc:field:340701 | enrichment · radar service eu de | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| concepts[field].local:field:chemistry | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[method].local:method:dft | mapping · radar4memory radar service eu | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[method].local:method:dft | mapping · radar service eu de | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| description | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/description |
| license | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/rights |
| publication_date | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| title | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/title |