Data · dataset · 2026
Replication Data for: Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials
Listed in DaRUS
This repository contains the data for our paper on "Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials".
Description
This includes both the simulation results as well as workflows and input files needed to recreate the results. Different experiments are contained on different branches, and a more detailed description can be found in the README.
An environment.txt can be found in the "alad_static" directory. The full data is contained in a tarball which has been split across 10 parts. There is also a smaller archive containing only the input files and workflows, no output data, called "erbs_inputs.tar.zst".
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-6365 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-6365 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Chemistry · Computer and Information Science · Physics
- From keywords
- Chemistry · Computer Science & AI · Life Sciences · Physics · Theoretical and computational chemistry
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 15 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-6365 | 5 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3407 | mapping · darus uni stuttgart de | vocabulary-mapper@1.0.0 | keywords['Theoretical Chemistry'] |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:computer-and-information-science | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:computer-science-ai | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:simulation | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |