Table · dataset · 2025
LeMaterial/LeMat-Rho
Listed in Hugging Face Datasets
LeMat-Rho LeMat-Rho is a dataset of ~69,000 inorganic crystal structures computed with the r2SCAN meta-GGA functional in VASP, featuring charge densities, Bader charges, forces, stresses, and energies.
Description
It is part of the LeMaterial ecosystem. Dataset
Summary
Read the rest (1 more)
Property Value Materials 69,117 Functional r2SCAN Sources AFLOW (agm), OQMD (oqmd-), Materials Project (mp-) Bader charge coverage 86.2% (59,613 materials) Charge density grid 15×15×15 (lossy… See the full description on the dataset page: huggingface.co/datasets/LeMaterial/LeMat-Rho.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/LeMaterial/LeMat-Rho ↗
landing page · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/LeMaterial/LeMat-Rho ↗
metadata API · from Hugging Face
Topics
- From keywords
- Computer Science & AI · Density functional theory · Materials Science
- Inferred from text
- Inorganic chemistry 72%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | LeMaterial/LeMat-Rho | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].anzsrc:group:3402 | enrichment · Hugging Face | taxonomy-embedding@1.1.0 | title+keywords+description (72%) |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['materials-science'] |
| concepts[method].local:method:dft | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['dft'] |
| concepts[modality].hf_modality:tabular | source · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].hf_modality:text | source · Hugging Face | connector:huggingface@1.0.0 | |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| license | source · Hugging Face | connector:huggingface@1.0.0 | /tags[license:*] |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |