Data · dataset · 2023
Data and code for "Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr3 and MAPbI3"
Listed in Researchdata.se
This record contains a neuroevolution potential (NEP) model (nep-MAPI-SCAN.txt ) for MAPbI3 used in the linked publication.
Description
The model can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD.
Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP model included here. The demo-for-using-structures-and-model.py script illustrates how to access the structures and model.
Links
Where it is published
- DOI doi.org/10.5281/zenodo.8309963 ↗
DOI / persistent id · from researchdata se
Catalogue records · 1
- OAI-PMH record api.researchdata.se/oai-pmh?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3A… ↗
metadata API · from researchdata se
Topics
- From keywords
- Earth & Environmental Science · Physics
Provenance · 1 source records, 7 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Researchdata.se | oai:researchdata.se:doi-10-5281-zenodo-8309963/0 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata se | vocabulary-mapper@1.0.0 | keywords['Physical Sciences'] |
| description | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/description |
| license | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata se | connector:researchdata_se@1.0.0 | |
| title | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/title |