Data · dataset · 2026
Carbon Material DFT Dataset
Listed in ScienceDB
The dataset comprises 36 data folders stored in the DeePMD-kit standard format (.npy/.raw), with a total data volume of approximately 208 MB.
Description
Among them, folders init.* (7 in total) contain the initial training set and data from early iterative expansions, while the remaining 29 folders, named with the sys.*, contain newly labeled data generated and screened during the DP-GEN active learning iterative process. All folders contain a set.000 subdirectory along with type.raw and type_map.raw files.
The dataset covers four systems: bulk diamond (approximately 41.73%), diamond (001) surface (approximately 21.20%), graphite (approximately 6.35%), and amorphous carbon (approximately 30.73%), comprising a total of 163,803 DFT-calculated configurations.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.010yx ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Computer Science & AI · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Density functional theory 65%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.010yx | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:dft | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/rights |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |