Data · dataset · 2025
RUBNNet4MD: The RUB Neural Networks for Molecular Dynamics Simulations
Listed in TUDOdata
This is a program to train Neural Network Potential (NNP) for use in Molecular Dynamics (MD) simulations.
Description
The main idea is to use Neural Networks (NN) to learn, for instance, the Potential Energy Surface of the physical system under study. The NNs used here are based on the high-dimensional atomic NNs proposed by J.Behler and M.Parrinello, Phys.
Rev. Lett 98, 14601 (2007). More infos can be found in the documentation (see the doc.pdf file in the doc directory).
Links
Where it is published
- Dataverse dataset page data.tu-dortmund.de/dataset.xhtml?persistentId=doi%3A10.17877%2FRESOLV-2025-MDN6B2… ↗
landing page · from data tu dortmund de
- DOI doi.org/10.17877/resolv-2025-mdn6b2j4 ↗
DOI / persistent id · from data tu dortmund de
Catalogue records · 1
- Dataverse API data.tu-dortmund.de/api/datasets/:persistentId/?persistentId=doi%3A10.17877%2FRESO… ↗
metadata API · from data tu dortmund de
Topics
- From keywords
- Chemistry · Computer Science & AI · Energy · Engineering · Humanities · Mathematics & Statistics · Physics · Social Science
- Inferred from text
- Machine learning 71%
Provenance · 1 source records, 17 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| TUDOdata | doi:10.17877/RESOLV-2025-MDN6B2J4 | 9 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:4611 | enrichment · data tu dortmund de | taxonomy-embedding@1.0.0 | title+keywords+description (71%) |
| concepts[field].dataverse_subject:chemistry | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:computer-science-ai | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:energy | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:mathematics-statistics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| created_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| description | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /description |
| publication_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| title | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /name |
| updated_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| version_label | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 |