Data · dataset · 2026
Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study
Listed in DaRUS
This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen diffusion in C14 (hexagonal) and C15 (cubic) TiCr₂-based Laves phases.
Description
It includes fitted moment tensor potentials (Level 16) and the corresponding training dataset. The data is organized into two directories: Training_db/, which contains DFT-calculated energies, forces, and stresses for training configurations, and Trained_MTPs/, which contains the final fitted MLIPs for both the C14 (C14.mtp) and C15 (C15.mtp) phases.
The dataset is fully referenced in the accompanying manuscript and supplementary materials.
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-5544 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-5544 ↗
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 · Engineering · Physics
- From keywords
- Chemistry · Computer Science & AI · Density functional theory · Engineering · Life Sciences · Machine learning · Physics
Provenance · 1 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-5544 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:4611 | mapping · darus uni stuttgart de | vocabulary-mapper@1.0.0 | keywords['Machine Learning'] |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:engineering | 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:engineering | 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:dft | mapping · darus uni stuttgart de | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| 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 |